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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/WM-45e87e01/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WM-45e87e01/inputs/seq.fa: 1 curr_seq: _agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: agaaaaucagaaagccauaaccacugagcgacuacugucaggacuacgacuguauaacucugccacagaucagccagaaugcuauaagaucaccuauccg 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........................(((....(((.(((........))).)))...))).......(((((((......)))....))))........._ nucl1: 38, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 37, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 36, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 34, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 33, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 32, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 27, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 26, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 25, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 73, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 72, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 71, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 70, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 69, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 68, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 67, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 90 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.064519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.064519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.089833 (E_RNA) where: Base-Base interactions energy: -11.643 where: short stacking energy: -11.643 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1056.154 (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: 2 Temperature: 0.900000 Total energy: -624.413778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.413778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.853916 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -205.992 Base-Backbone interact. energy: -0.427 local terms energy: -264.234827 where: bonds (distance) C4'-P energy: -56.017 bonds (distance) P-C4' energy: -62.590 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 21.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -656.915752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.915752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.495487 (E_RNA) where: Base-Base interactions energy: -382.230 where: short stacking energy: -227.882 Base-Backbone interact. energy: -1.123 local terms energy: -284.142318 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -64.338 flat angles C4'-P-C4' energy: -63.686 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -55.570 Dist. restrs. and SS energy: 10.580 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -568.598625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.598625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635490 (E_RNA) where: Base-Base interactions energy: -307.285 where: short stacking energy: -187.033 Base-Backbone interact. energy: -1.119 local terms energy: -269.231443 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -541.798658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.798658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919493 (E_RNA) where: Base-Base interactions energy: -327.783 where: short stacking energy: -173.189 Base-Backbone interact. energy: 0.044 local terms energy: -245.180819 where: bonds (distance) C4'-P energy: -50.397 bonds (distance) P-C4' energy: -61.441 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 31.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -655.887768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.887768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.210483 (E_RNA) where: Base-Base interactions energy: -400.858 where: short stacking energy: -205.721 Base-Backbone interact. energy: 0.282 local terms energy: -255.634765 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -444.365198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.365198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.239942 (E_RNA) where: Base-Base interactions energy: -233.034 where: short stacking energy: -103.634 Base-Backbone interact. energy: 0.944 local terms energy: -228.149646 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 15.875 (S_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: -467.744006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.744006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.478355 (E_RNA) where: Base-Base interactions energy: -280.514 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.518 local terms energy: -196.447164 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 9.734 (S_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: -394.231070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.231070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.129256 (E_RNA) where: Base-Base interactions energy: -206.345 where: short stacking energy: -100.706 Base-Backbone interact. energy: -1.771 local terms energy: -203.013527 where: bonds (distance) C4'-P energy: -52.081 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 16.898 (S_DIST_RNA) chem. 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: -502.925960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.925960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.179244 (E_RNA) where: Base-Base interactions energy: -290.413 where: short stacking energy: -135.227 Base-Backbone interact. energy: -0.795 local terms energy: -220.971804 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -54.441 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -331.740936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.740936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.917193 (E_RNA) where: Base-Base interactions energy: -180.852 where: short stacking energy: -82.202 Base-Backbone interact. energy: 2.013 local terms energy: -173.077755 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: 1.516 Dist. restrs. and SS energy: 20.176 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -695.097177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.097177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.661078 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -221.581 Base-Backbone interact. energy: 0.176 local terms energy: -275.654547 where: bonds (distance) C4'-P energy: -66.062 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 12.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -663.051951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.051951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.083922 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -218.562 Base-Backbone interact. energy: -1.912 local terms energy: -277.468864 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -65.465 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 12.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -595.097581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.091276 (E_RNA) where: Base-Base interactions energy: -343.871 where: short stacking energy: -196.518 Base-Backbone interact. energy: 3.127 local terms energy: -262.347049 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -707.696885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.696885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.961815 (E_RNA) where: Base-Base interactions energy: -442.321 where: short stacking energy: -245.033 Base-Backbone interact. energy: -0.652 local terms energy: -264.988317 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -519.929046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.929046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.929209 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.873 local terms energy: -224.600909 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -28.561 Dist. restrs. and SS energy: 13.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -580.191358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.817378 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -158.089 Base-Backbone interact. energy: -1.596 local terms energy: -239.248535 where: bonds (distance) C4'-P energy: -63.658 bonds (distance) P-C4' energy: -63.477 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -16.640 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -463.637530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.637530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.665204 (E_RNA) where: Base-Base interactions energy: -275.287 where: short stacking energy: -116.984 Base-Backbone interact. energy: -1.830 local terms energy: -197.548419 where: bonds (distance) C4'-P energy: -60.628 bonds (distance) P-C4' energy: -52.622 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -518.123626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.123626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.330588 (E_RNA) where: Base-Base interactions energy: -294.683 where: short stacking energy: -134.365 Base-Backbone interact. energy: -1.180 local terms energy: -236.466958 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 14.207 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -427.802020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.802020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.041380 (E_RNA) where: Base-Base interactions energy: -243.786 where: short stacking energy: -97.591 Base-Backbone interact. energy: 1.296 local terms energy: -193.551928 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 8.239 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -350.475000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.475000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.939346 (E_RNA) where: Base-Base interactions energy: -199.892 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.142 local terms energy: -172.905981 where: bonds (distance) C4'-P energy: -48.917 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 22.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -735.320651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.320651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.536349 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -244.255 Base-Backbone interact. energy: -0.545 local terms energy: -289.418343 where: bonds (distance) C4'-P energy: -55.473 bonds (distance) P-C4' energy: -68.575 flat angles C4'-P-C4' energy: -62.278 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -55.756 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -673.212260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.212260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.517624 (E_RNA) where: Base-Base interactions energy: -383.355 where: short stacking energy: -208.772 Base-Backbone interact. energy: -0.613 local terms energy: -303.550229 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -70.046 flat angles P-C4'-P energy: -46.799 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 14.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -782.324409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.324409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.677442 (E_RNA) where: Base-Base interactions energy: -489.337 where: short stacking energy: -233.723 Base-Backbone interact. energy: -1.387 local terms energy: -291.953013 where: bonds (distance) C4'-P energy: -57.017 bonds (distance) P-C4' energy: -70.232 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -613.676451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.676451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.523182 (E_RNA) where: Base-Base interactions energy: -376.153 where: short stacking energy: -204.975 Base-Backbone interact. energy: -0.307 local terms energy: -245.063105 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -63.392 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -679.784191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.784191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.811664 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -219.927 Base-Backbone interact. energy: -1.864 local terms energy: -245.502087 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -520.651967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.401603 (E_RNA) where: Base-Base interactions energy: -324.508 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.762 local terms energy: -211.131519 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 15.750 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -585.608800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.608800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563306 (E_RNA) where: Base-Base interactions energy: -356.950 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.518 local terms energy: -230.095027 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -506.081568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.081568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.664283 (E_RNA) where: Base-Base interactions energy: -282.073 where: short stacking energy: -141.800 Base-Backbone interact. energy: -1.203 local terms energy: -233.388188 where: bonds (distance) C4'-P energy: -59.758 bonds (distance) P-C4' energy: -53.817 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -27.196 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -441.693567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.693567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.032752 (E_RNA) where: Base-Base interactions energy: -253.830 where: short stacking energy: -111.008 Base-Backbone interact. energy: -2.408 local terms energy: -198.794754 where: bonds (distance) C4'-P energy: -52.978 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 13.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -422.799409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.601539 (E_RNA) where: Base-Base interactions energy: -250.052 where: short stacking energy: -119.735 Base-Backbone interact. energy: -1.340 local terms energy: -178.209801 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -751.993525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.993525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.523683 (E_RNA) where: Base-Base interactions energy: -453.298 where: short stacking energy: -239.228 Base-Backbone interact. energy: -1.430 local terms energy: -300.795472 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -69.919 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 3.530 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -839.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.379828 (E_RNA) where: Base-Base interactions energy: -520.543 where: short stacking energy: -265.656 Base-Backbone interact. energy: -0.865 local terms energy: -317.971004 where: bonds (distance) C4'-P energy: -67.115 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -67.144 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -74.188 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -710.860144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.860144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.978731 (E_RNA) where: Base-Base interactions energy: -443.175 where: short stacking energy: -237.995 Base-Backbone interact. energy: -0.176 local terms energy: -277.627310 where: bonds (distance) C4'-P energy: -54.233 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -63.717 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 10.119 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -752.951210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.951210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.296337 (E_RNA) where: Base-Base interactions energy: -483.578 where: short stacking energy: -221.763 Base-Backbone interact. energy: 1.206 local terms energy: -272.923791 where: bonds (distance) C4'-P energy: -66.263 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -49.178 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -586.004387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464208 (E_RNA) where: Base-Base interactions energy: -333.739 where: short stacking energy: -177.732 Base-Backbone interact. energy: -1.946 local terms energy: -261.779580 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -65.010 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -40.540 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 11.460 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -624.150194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.150194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.151286 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.572 local terms energy: -255.053601 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -37.535 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -517.709123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696746 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -164.349 Base-Backbone interact. energy: -1.572 local terms energy: -219.684213 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -44.794 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -521.743059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469215 (E_RNA) where: Base-Base interactions energy: -305.576 where: short stacking energy: -140.205 Base-Backbone interact. energy: -1.212 local terms energy: -220.681352 where: bonds (distance) C4'-P energy: -53.752 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 5.726 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -462.581603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.581603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.670290 (E_RNA) where: Base-Base interactions energy: -269.702 where: short stacking energy: -120.085 Base-Backbone interact. energy: 1.109 local terms energy: -198.076661 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -51.135 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -7.922 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -434.006013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.006013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.745884 (E_RNA) where: Base-Base interactions energy: -247.810 where: short stacking energy: -132.377 Base-Backbone interact. energy: 3.114 local terms energy: -210.049302 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -65.990 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 20.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -888.338694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.338694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.931407 (E_RNA) where: Base-Base interactions energy: -552.370 where: short stacking energy: -283.866 Base-Backbone interact. energy: -1.313 local terms energy: -335.247616 where: bonds (distance) C4'-P energy: -66.856 bonds (distance) P-C4' energy: -61.071 flat angles C4'-P-C4' energy: -70.542 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -88.773 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -765.709708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.709708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.920482 (E_RNA) where: Base-Base interactions energy: -481.331 where: short stacking energy: -252.808 Base-Backbone interact. energy: 0.549 local terms energy: -286.138914 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -60.956 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: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -805.255306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.255306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.001334 (E_RNA) where: Base-Base interactions energy: -529.505 where: short stacking energy: -248.015 Base-Backbone interact. energy: 0.600 local terms energy: -278.095920 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -62.090 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -727.922589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.922589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.422466 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -218.708 Base-Backbone interact. energy: -0.871 local terms energy: -294.927977 where: bonds (distance) C4'-P energy: -61.867 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -48.611 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 15.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -656.079335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.079335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.437304 (E_RNA) where: Base-Base interactions energy: -416.748 where: short stacking energy: -189.275 Base-Backbone interact. energy: 0.941 local terms energy: -243.629994 where: bonds (distance) C4'-P energy: -59.340 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -51.003 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -49.804 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -599.348044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.658866 (E_RNA) where: Base-Base interactions energy: -372.438 where: short stacking energy: -181.571 Base-Backbone interact. energy: 1.712 local terms energy: -231.932836 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -622.318306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.318306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.239388 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -182.119 Base-Backbone interact. energy: -0.727 local terms energy: -267.293539 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -62.262 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -490.701554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.701554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.202108 (E_RNA) where: Base-Base interactions energy: -298.806 where: short stacking energy: -146.781 Base-Backbone interact. energy: 1.979 local terms energy: -209.374926 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -62.908 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 15.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -547.902499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.902499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.469204 (E_RNA) where: Base-Base interactions energy: -348.819 where: short stacking energy: -151.228 Base-Backbone interact. energy: 1.011 local terms energy: -205.661011 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -24.994 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -507.821894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.821894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.648472 (E_RNA) where: Base-Base interactions energy: -309.012 where: short stacking energy: -155.553 Base-Backbone interact. energy: 2.720 local terms energy: -209.356364 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -56.294 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 7.827 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -886.722821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.722821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.154477 (E_RNA) where: Base-Base interactions energy: -557.074 where: short stacking energy: -289.781 Base-Backbone interact. energy: -0.488 local terms energy: -329.592699 where: bonds (distance) C4'-P energy: -60.128 bonds (distance) P-C4' energy: -66.454 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -845.197059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.197059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.493168 (E_RNA) where: Base-Base interactions energy: -548.559 where: short stacking energy: -267.645 Base-Backbone interact. energy: -1.894 local terms energy: -296.040432 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -70.484 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -719.778661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.778661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.103315 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -215.274 Base-Backbone interact. energy: -1.782 local terms energy: -280.775304 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -54.843 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: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -696.937468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.937468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.672932 (E_RNA) where: Base-Base interactions energy: -430.813 where: short stacking energy: -204.100 Base-Backbone interact. energy: 2.222 local terms energy: -279.082251 where: bonds (distance) C4'-P energy: -56.984 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 10.735 (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: 7 Temperature: 1.100000 Total energy: -661.928316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.928316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.483720 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -192.942 Base-Backbone interact. energy: -0.870 local terms energy: -273.947238 where: bonds (distance) C4'-P energy: -64.919 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -581.041095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.778934 (E_RNA) where: Base-Base interactions energy: -349.027 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.514 local terms energy: -237.237446 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 5.738 (S_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: 7 Temperature: 1.200000 Total energy: -632.199328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.199328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.498859 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -203.536 Base-Backbone interact. energy: -2.699 local terms energy: -245.916221 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -60.064 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -40.803 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: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -596.151585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.151585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.295124 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -178.198 Base-Backbone interact. energy: -1.722 local terms energy: -236.904488 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -61.159 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -37.954 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -470.195567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.195567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.730932 (E_RNA) where: Base-Base interactions energy: -268.425 where: short stacking energy: -122.707 Base-Backbone interact. energy: -2.048 local terms energy: -203.258436 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -473.378909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.378909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.319846 (E_RNA) where: Base-Base interactions energy: -290.947 where: short stacking energy: -124.074 Base-Backbone interact. energy: 0.915 local terms energy: -191.287643 where: bonds (distance) C4'-P energy: -51.790 bonds (distance) P-C4' energy: -53.340 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -879.535355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.535355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.643912 (E_RNA) where: Base-Base interactions energy: -559.177 where: short stacking energy: -290.315 Base-Backbone interact. energy: -1.351 local terms energy: -319.116549 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -66.927 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -80.165 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -825.955606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.955606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.465706 (E_RNA) where: Base-Base interactions energy: -516.048 where: short stacking energy: -237.694 Base-Backbone interact. energy: -1.199 local terms energy: -309.219179 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -74.788 flat angles C4'-P-C4' energy: -71.817 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -777.917797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.917797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.748358 (E_RNA) where: Base-Base interactions energy: -491.548 where: short stacking energy: -228.862 Base-Backbone interact. energy: -1.877 local terms energy: -290.323511 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -48.372 tors. eta vs tors. theta energy: -48.762 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: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -680.255804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.255804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.046897 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -204.826 Base-Backbone interact. energy: -0.970 local terms energy: -258.996374 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -67.796 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -659.987343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.987343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.624057 (E_RNA) where: Base-Base interactions energy: -392.366 where: short stacking energy: -194.575 Base-Backbone interact. energy: 2.219 local terms energy: -274.476593 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -58.750 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -557.179069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.179069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277229 (E_RNA) where: Base-Base interactions energy: -340.407 where: short stacking energy: -156.120 Base-Backbone interact. energy: 0.534 local terms energy: -223.404482 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -47.488 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -37.768 tors. eta vs tors. theta energy: -28.148 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: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -617.884647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.884647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.799582 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -182.123 Base-Backbone interact. energy: -1.914 local terms energy: -224.706654 where: bonds (distance) C4'-P energy: -54.638 bonds (distance) P-C4' energy: -58.639 flat angles C4'-P-C4' energy: -45.937 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -37.505 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: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -581.527673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.527673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576557 (E_RNA) where: Base-Base interactions energy: -361.935 where: short stacking energy: -161.875 Base-Backbone interact. energy: 1.458 local terms energy: -222.099402 where: bonds (distance) C4'-P energy: -55.321 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -534.849665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.849665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.977191 (E_RNA) where: Base-Base interactions energy: -340.635 where: short stacking energy: -153.701 Base-Backbone interact. energy: 2.388 local terms energy: -196.729369 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -10.401 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -427.839787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.839787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.284347 (E_RNA) where: Base-Base interactions energy: -238.487 where: short stacking energy: -109.192 Base-Backbone interact. energy: 0.032 local terms energy: -199.828877 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 10.445 (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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -883.653342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.653342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.014232 (E_RNA) where: Base-Base interactions energy: -552.263 where: short stacking energy: -299.124 Base-Backbone interact. energy: 0.870 local terms energy: -332.622093 where: bonds (distance) C4'-P energy: -64.780 bonds (distance) P-C4' energy: -69.128 flat angles C4'-P-C4' energy: -80.799 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -83.649 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -838.941918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.941918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.367780 (E_RNA) where: Base-Base interactions energy: -513.887 where: short stacking energy: -266.105 Base-Backbone interact. energy: -1.905 local terms energy: -323.575094 where: bonds (distance) C4'-P energy: -67.311 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -70.068 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -814.086565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.086565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.325718 (E_RNA) where: Base-Base interactions energy: -541.986 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.520 local terms energy: -281.819893 where: bonds (distance) C4'-P energy: -64.375 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -664.907384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.907384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.961563 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -192.481 Base-Backbone interact. energy: 2.570 local terms energy: -279.872479 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -65.333 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -743.329840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.329840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.321024 (E_RNA) where: Base-Base interactions energy: -473.440 where: short stacking energy: -225.106 Base-Backbone interact. energy: 0.408 local terms energy: -272.288841 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -41.168 tors. eta vs tors. theta energy: -54.866 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -635.231839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.231839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.374988 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -192.071 Base-Backbone interact. energy: 1.995 local terms energy: -244.331897 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -55.975 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 4.143 (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: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -553.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471659 (E_RNA) where: Base-Base interactions energy: -336.638 where: short stacking energy: -160.412 Base-Backbone interact. energy: -1.063 local terms energy: -224.770713 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -32.165 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: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -583.153248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765468 (E_RNA) where: Base-Base interactions energy: -361.328 where: short stacking energy: -142.819 Base-Backbone interact. energy: -1.927 local terms energy: -220.510235 where: bonds (distance) C4'-P energy: -51.849 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -22.128 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -555.044520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.044520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.861144 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -152.481 Base-Backbone interact. energy: -1.932 local terms energy: -203.518874 where: bonds (distance) C4'-P energy: -57.827 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -27.603 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: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -429.268547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.268547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.852778 (E_RNA) where: Base-Base interactions energy: -240.207 where: short stacking energy: -116.032 Base-Backbone interact. energy: 3.958 local terms energy: -210.603807 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -58.044 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 17.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -933.293956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.293956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.260570 (E_RNA) where: Base-Base interactions energy: -590.864 where: short stacking energy: -289.164 Base-Backbone interact. energy: -1.624 local terms energy: -341.772749 where: bonds (distance) C4'-P energy: -64.536 bonds (distance) P-C4' energy: -66.689 flat angles C4'-P-C4' energy: -73.359 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -91.230 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -851.925449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.925449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.255045 (E_RNA) where: Base-Base interactions energy: -541.469 where: short stacking energy: -247.560 Base-Backbone interact. energy: -0.147 local terms energy: -310.638778 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -48.281 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -812.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.173256 (E_RNA) where: Base-Base interactions energy: -532.855 where: short stacking energy: -259.909 Base-Backbone interact. energy: -2.357 local terms energy: -285.961658 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -70.240 Dist. restrs. and SS energy: 8.990 (S_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: 10 Temperature: 1.050000 Total energy: -703.819297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.819297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.878839 (E_RNA) where: Base-Base interactions energy: -454.860 where: short stacking energy: -227.222 Base-Backbone interact. energy: -1.056 local terms energy: -250.963051 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -681.949262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.949262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.141752 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -204.745 Base-Backbone interact. energy: -2.640 local terms energy: -263.332386 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -60.886 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -43.787 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: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -718.998762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.998762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.078420 (E_RNA) where: Base-Base interactions energy: -452.586 where: short stacking energy: -216.391 Base-Backbone interact. energy: 1.264 local terms energy: -268.756761 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -62.387 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -551.768202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.768202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680367 (E_RNA) where: Base-Base interactions energy: -317.197 where: short stacking energy: -153.943 Base-Backbone interact. energy: -1.957 local terms energy: -243.526189 where: bonds (distance) C4'-P energy: -60.223 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 10.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -587.251160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869371 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -180.564 Base-Backbone interact. energy: -0.430 local terms energy: -215.851291 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -27.813 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -594.515490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.515490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.656617 (E_RNA) where: Base-Base interactions energy: -368.440 where: short stacking energy: -160.077 Base-Backbone interact. energy: 1.361 local terms energy: -227.578189 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -432.838326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.838326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.162960 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -114.009 Base-Backbone interact. energy: 1.412 local terms energy: -184.321911 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -18.395 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -925.008880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.008880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.202272 (E_RNA) where: Base-Base interactions energy: -595.438 where: short stacking energy: -294.382 Base-Backbone interact. energy: 0.967 local terms energy: -330.730884 where: bonds (distance) C4'-P energy: -68.413 bonds (distance) P-C4' energy: -65.740 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -89.824 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -872.504745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.504745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.037661 (E_RNA) where: Base-Base interactions energy: -560.895 where: short stacking energy: -258.459 Base-Backbone interact. energy: -1.075 local terms energy: -311.067705 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -55.939 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -793.456121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.456121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.467375 (E_RNA) where: Base-Base interactions energy: -502.863 where: short stacking energy: -258.813 Base-Backbone interact. energy: -2.408 local terms energy: -298.196304 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -68.819 Dist. restrs. and SS energy: 10.011 (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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -727.427773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.427773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.980234 (E_RNA) where: Base-Base interactions energy: -440.821 where: short stacking energy: -213.850 Base-Backbone interact. energy: -1.328 local terms energy: -285.831581 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -59.307 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -54.186 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -671.706428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.706428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.420603 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -220.102 Base-Backbone interact. energy: -0.899 local terms energy: -255.067950 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 3.714 (S_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: 11 Temperature: 1.150000 Total energy: -737.490651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.490651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.188829 (E_RNA) where: Base-Base interactions energy: -459.059 where: short stacking energy: -208.848 Base-Backbone interact. energy: -2.620 local terms energy: -277.509985 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -60.110 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -44.665 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 1.698 (S_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: 11 Temperature: 1.200000 Total energy: -571.166990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.166990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.053690 (E_RNA) where: Base-Base interactions energy: -356.036 where: short stacking energy: -162.163 Base-Backbone interact. energy: 5.160 local terms energy: -223.178175 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -24.942 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -634.297286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.297286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.621831 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -185.994 Base-Backbone interact. energy: -0.942 local terms energy: -244.769358 where: bonds (distance) C4'-P energy: -49.515 bonds (distance) P-C4' energy: -58.217 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -574.411241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.411241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035982 (E_RNA) where: Base-Base interactions energy: -347.324 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.679 local terms energy: -227.033320 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -34.261 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: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -436.770788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.770788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807741 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -105.824 Base-Backbone interact. energy: 0.278 local terms energy: -197.457000 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -8.048 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -918.567372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.567372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.853968 (E_RNA) where: Base-Base interactions energy: -594.042 where: short stacking energy: -286.577 Base-Backbone interact. energy: 1.838 local terms energy: -326.650016 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -67.545 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -45.459 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -876.205991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.205991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.362021 (E_RNA) where: Base-Base interactions energy: -573.836 where: short stacking energy: -263.551 Base-Backbone interact. energy: -2.262 local terms energy: -300.264640 where: bonds (distance) C4'-P energy: -64.393 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -785.593923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.593923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.989177 (E_RNA) where: Base-Base interactions energy: -500.944 where: short stacking energy: -261.943 Base-Backbone interact. energy: 0.339 local terms energy: -294.383545 where: bonds (distance) C4'-P energy: -61.888 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -61.970 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -736.086053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.086053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.625362 (E_RNA) where: Base-Base interactions energy: -468.651 where: short stacking energy: -211.218 Base-Backbone interact. energy: -0.950 local terms energy: -270.024625 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -67.816 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 3.539 (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: 12 Temperature: 1.100000 Total energy: -777.860587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.860587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.309308 (E_RNA) where: Base-Base interactions energy: -497.292 where: short stacking energy: -235.310 Base-Backbone interact. energy: -1.528 local terms energy: -279.488756 where: bonds (distance) C4'-P energy: -56.889 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -66.563 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -648.465967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.465967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.765472 (E_RNA) where: Base-Base interactions energy: -371.703 where: short stacking energy: -188.586 Base-Backbone interact. energy: -0.668 local terms energy: -279.394672 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -66.571 flat angles C4'-P-C4' energy: -57.607 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -54.256 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -691.778797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.778797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.954732 (E_RNA) where: Base-Base interactions energy: -433.943 where: short stacking energy: -199.825 Base-Backbone interact. energy: -1.208 local terms energy: -256.803970 where: bonds (distance) C4'-P energy: -62.443 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -593.147641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.308476 (E_RNA) where: Base-Base interactions energy: -364.445 where: short stacking energy: -171.194 Base-Backbone interact. energy: -0.776 local terms energy: -234.087726 where: bonds (distance) C4'-P energy: -58.913 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -49.277 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -575.654784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.866052 (E_RNA) where: Base-Base interactions energy: -325.426 where: short stacking energy: -146.995 Base-Backbone interact. energy: 1.675 local terms energy: -253.114525 where: bonds (distance) C4'-P energy: -60.669 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -34.298 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: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -421.536191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.536191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.503893 (E_RNA) where: Base-Base interactions energy: -241.168 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.747 local terms energy: -193.589167 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 13.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -925.222582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.222582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.536052 (E_RNA) where: Base-Base interactions energy: -603.527 where: short stacking energy: -273.277 Base-Backbone interact. energy: -0.576 local terms energy: -321.433644 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -72.635 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -859.772316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.772316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.186313 (E_RNA) where: Base-Base interactions energy: -565.429 where: short stacking energy: -267.088 Base-Backbone interact. energy: -2.200 local terms energy: -292.557279 where: bonds (distance) C4'-P energy: -67.032 bonds (distance) P-C4' energy: -57.546 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -775.304853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.304853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.281595 (E_RNA) where: Base-Base interactions energy: -480.511 where: short stacking energy: -262.702 Base-Backbone interact. energy: 0.802 local terms energy: -304.572748 where: bonds (distance) C4'-P energy: -59.176 bonds (distance) P-C4' energy: -59.612 flat angles C4'-P-C4' energy: -70.910 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -71.251 Dist. restrs. and SS energy: 8.977 (S_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: 13 Temperature: 1.050000 Total energy: -784.177120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.177120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.606638 (E_RNA) where: Base-Base interactions energy: -504.271 where: short stacking energy: -255.703 Base-Backbone interact. energy: 1.355 local terms energy: -281.690106 where: bonds (distance) C4'-P energy: -53.404 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -63.482 flat angles P-C4'-P energy: -45.391 tors. eta vs tors. theta energy: -61.816 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -704.442051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.442051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.565723 (E_RNA) where: Base-Base interactions energy: -447.582 where: short stacking energy: -206.745 Base-Backbone interact. energy: -0.592 local terms energy: -257.391624 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -53.586 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -715.032065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.032065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.302759 (E_RNA) where: Base-Base interactions energy: -454.552 where: short stacking energy: -219.217 Base-Backbone interact. energy: -1.427 local terms energy: -259.323509 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -65.525 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -620.068661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.068661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.053627 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -190.015 Base-Backbone interact. energy: -0.489 local terms energy: -245.953937 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -58.771 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -588.965220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.965220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909307 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.651 local terms energy: -227.247568 where: bonds (distance) C4'-P energy: -59.505 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -38.256 tors. eta vs tors. theta energy: -31.289 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -541.181011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.181011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.928846 (E_RNA) where: Base-Base interactions energy: -340.663 where: short stacking energy: -140.119 Base-Backbone interact. energy: 0.002 local terms energy: -205.268160 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -23.710 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: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -430.858345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.858345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.349597 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.003 local terms energy: -195.530041 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -956.193594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.193594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.439156 (E_RNA) where: Base-Base interactions energy: -618.924 where: short stacking energy: -271.570 Base-Backbone interact. energy: -1.306 local terms energy: -336.209550 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -74.853 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -887.692782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.692782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.076196 (E_RNA) where: Base-Base interactions energy: -587.338 where: short stacking energy: -272.118 Base-Backbone interact. energy: 0.761 local terms energy: -301.498915 where: bonds (distance) C4'-P energy: -58.186 bonds (distance) P-C4' energy: -65.121 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -63.048 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -804.007282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.007282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.430551 (E_RNA) where: Base-Base interactions energy: -513.605 where: short stacking energy: -249.990 Base-Backbone interact. energy: -0.803 local terms energy: -290.022518 where: bonds (distance) C4'-P energy: -63.813 bonds (distance) P-C4' energy: -63.432 flat angles C4'-P-C4' energy: -61.788 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -735.604743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.604743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.242826 (E_RNA) where: Base-Base interactions energy: -465.982 where: short stacking energy: -246.300 Base-Backbone interact. energy: -1.360 local terms energy: -276.900141 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -70.385 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -751.576302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.576302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.890811 (E_RNA) where: Base-Base interactions energy: -500.128 where: short stacking energy: -227.946 Base-Backbone interact. energy: -1.489 local terms energy: -250.274180 where: bonds (distance) C4'-P energy: -48.933 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -39.048 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -719.483662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.483662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.942506 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -228.918 Base-Backbone interact. energy: -2.547 local terms energy: -270.376810 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -40.101 tors. eta vs tors. theta energy: -56.041 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -572.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.414408 (E_RNA) where: Base-Base interactions energy: -340.675 where: short stacking energy: -157.759 Base-Backbone interact. energy: 0.336 local terms energy: -234.075416 where: bonds (distance) C4'-P energy: -67.146 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -27.370 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -635.321232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.321232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.113423 (E_RNA) where: Base-Base interactions energy: -395.518 where: short stacking energy: -191.536 Base-Backbone interact. energy: -1.651 local terms energy: -238.944377 where: bonds (distance) C4'-P energy: -40.898 bonds (distance) P-C4' energy: -58.372 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -48.758 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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -590.383119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375084 (E_RNA) where: Base-Base interactions energy: -352.414 where: short stacking energy: -156.687 Base-Backbone interact. energy: -1.565 local terms energy: -237.396294 where: bonds (distance) C4'-P energy: -61.655 bonds (distance) P-C4' energy: -62.342 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -422.182096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.182096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.838144 (E_RNA) where: Base-Base interactions energy: -253.275 where: short stacking energy: -123.621 Base-Backbone interact. energy: 1.676 local terms energy: -185.239464 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 14.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -964.192685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.192685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.454714 (E_RNA) where: Base-Base interactions energy: -642.990 where: short stacking energy: -302.891 Base-Backbone interact. energy: -2.008 local terms energy: -319.456956 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -74.293 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -82.039 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -856.674402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.674402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.105469 (E_RNA) where: Base-Base interactions energy: -568.267 where: short stacking energy: -261.417 Base-Backbone interact. energy: 2.383 local terms energy: -291.221512 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -61.047 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -72.786 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -830.910486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.910486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.450204 (E_RNA) where: Base-Base interactions energy: -524.732 where: short stacking energy: -252.166 Base-Backbone interact. energy: -1.492 local terms energy: -306.226583 where: bonds (distance) C4'-P energy: -58.491 bonds (distance) P-C4' energy: -63.881 flat angles C4'-P-C4' energy: -66.325 flat angles P-C4'-P energy: -48.344 tors. eta vs tors. theta energy: -69.185 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: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -778.825500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.825500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.516126 (E_RNA) where: Base-Base interactions energy: -484.657 where: short stacking energy: -235.924 Base-Backbone interact. energy: -0.133 local terms energy: -305.726150 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -54.866 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -48.395 tors. eta vs tors. theta energy: -70.742 Dist. restrs. and SS energy: 11.691 (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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -797.100420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.100420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.349286 (E_RNA) where: Base-Base interactions energy: -519.238 where: short stacking energy: -224.964 Base-Backbone interact. energy: -0.613 local terms energy: -277.498765 where: bonds (distance) C4'-P energy: -52.243 bonds (distance) P-C4' energy: -51.318 flat angles C4'-P-C4' energy: -60.483 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -61.990 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -719.385083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.385083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.103904 (E_RNA) where: Base-Base interactions energy: -453.913 where: short stacking energy: -218.229 Base-Backbone interact. energy: 1.285 local terms energy: -267.475895 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -62.692 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -611.423994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.142228 (E_RNA) where: Base-Base interactions energy: -364.428 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.639 local terms energy: -248.075443 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -64.188 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -38.261 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: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -624.997760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.997760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.754925 (E_RNA) where: Base-Base interactions energy: -400.314 where: short stacking energy: -192.230 Base-Backbone interact. energy: -1.397 local terms energy: -224.043922 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -60.339 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -630.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.987960 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -188.370 Base-Backbone interact. energy: -0.540 local terms energy: -244.519771 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -57.703 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -467.185162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.185162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.199549 (E_RNA) where: Base-Base interactions energy: -288.745 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.947 local terms energy: -189.507271 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -64.711 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 12.014 (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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -967.070819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.070819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.828389 (E_RNA) where: Base-Base interactions energy: -633.608 where: short stacking energy: -289.913 Base-Backbone interact. energy: -3.995 local terms energy: -330.226006 where: bonds (distance) C4'-P energy: -69.898 bonds (distance) P-C4' energy: -66.901 flat angles C4'-P-C4' energy: -69.004 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -75.084 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -886.788217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.788217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.098548 (E_RNA) where: Base-Base interactions energy: -586.167 where: short stacking energy: -272.041 Base-Backbone interact. energy: -0.690 local terms energy: -300.241368 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -75.738 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -816.322711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.322711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.882381 (E_RNA) where: Base-Base interactions energy: -508.936 where: short stacking energy: -258.062 Base-Backbone interact. energy: -0.626 local terms energy: -316.320648 where: bonds (distance) C4'-P energy: -61.539 bonds (distance) P-C4' energy: -61.496 flat angles C4'-P-C4' energy: -65.404 flat angles P-C4'-P energy: -51.513 tors. eta vs tors. theta energy: -76.369 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -805.834586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.834586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.059257 (E_RNA) where: Base-Base interactions energy: -515.587 where: short stacking energy: -257.013 Base-Backbone interact. energy: -2.641 local terms energy: -288.831251 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -792.047295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.047295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.516959 (E_RNA) where: Base-Base interactions energy: -506.520 where: short stacking energy: -219.411 Base-Backbone interact. energy: -2.019 local terms energy: -283.977968 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -56.807 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -48.912 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -701.999579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.999579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.268345 (E_RNA) where: Base-Base interactions energy: -446.042 where: short stacking energy: -196.281 Base-Backbone interact. energy: -0.649 local terms energy: -255.576768 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -646.342202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.342202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.058998 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -187.108 Base-Backbone interact. energy: -0.456 local terms energy: -235.381715 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -55.715 flat angles C4'-P-C4' energy: -57.867 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -592.868094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182387 (E_RNA) where: Base-Base interactions energy: -350.969 where: short stacking energy: -153.112 Base-Backbone interact. energy: 0.762 local terms energy: -244.975185 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -22.584 Dist. restrs. and SS energy: 2.314 (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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -632.830574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.830574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.759804 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -168.298 Base-Backbone interact. energy: 1.178 local terms energy: -241.414255 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -56.993 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -516.589845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.589845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.919343 (E_RNA) where: Base-Base interactions energy: -313.471 where: short stacking energy: -137.038 Base-Backbone interact. energy: 3.154 local terms energy: -208.602471 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -58.657 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -12.189 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -936.552888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.552888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.980767 (E_RNA) where: Base-Base interactions energy: -593.551 where: short stacking energy: -288.282 Base-Backbone interact. energy: -1.005 local terms energy: -342.423937 where: bonds (distance) C4'-P energy: -66.102 bonds (distance) P-C4' energy: -70.648 flat angles C4'-P-C4' energy: -72.509 flat angles P-C4'-P energy: -51.094 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -914.284411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.284411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.559942 (E_RNA) where: Base-Base interactions energy: -585.133 where: short stacking energy: -269.040 Base-Backbone interact. energy: 0.543 local terms energy: -329.969950 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -67.449 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -49.604 tors. eta vs tors. theta energy: -81.137 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -833.839120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.839120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.288478 (E_RNA) where: Base-Base interactions energy: -524.776 where: short stacking energy: -264.916 Base-Backbone interact. energy: -1.050 local terms energy: -319.462408 where: bonds (distance) C4'-P energy: -67.522 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -47.351 tors. eta vs tors. theta energy: -82.317 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -790.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.383076 (E_RNA) where: Base-Base interactions energy: -481.196 where: short stacking energy: -220.788 Base-Backbone interact. energy: -0.453 local terms energy: -308.733557 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -66.873 flat angles C4'-P-C4' energy: -73.061 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -717.575533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.575533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.008825 (E_RNA) where: Base-Base interactions energy: -448.454 where: short stacking energy: -225.063 Base-Backbone interact. energy: -1.301 local terms energy: -268.254322 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -62.216 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -702.427255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.427255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.550653 (E_RNA) where: Base-Base interactions energy: -453.203 where: short stacking energy: -205.878 Base-Backbone interact. energy: -2.312 local terms energy: -247.035349 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -67.543 flat angles C4'-P-C4' energy: -51.213 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -636.987744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.987744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.371241 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -178.684 Base-Backbone interact. energy: 1.904 local terms energy: -259.680709 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -41.551 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: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -611.867109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.867109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.482569 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -172.096 Base-Backbone interact. energy: 1.541 local terms energy: -230.261045 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -561.795562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662530 (E_RNA) where: Base-Base interactions energy: -339.576 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.320 local terms energy: -226.766624 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -513.233328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.233328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066198 (E_RNA) where: Base-Base interactions energy: -323.576 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.277 local terms energy: -191.212874 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -21.977 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: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -925.054055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.054055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.485938 (E_RNA) where: Base-Base interactions energy: -610.473 where: short stacking energy: -297.445 Base-Backbone interact. energy: 0.795 local terms energy: -315.807245 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -63.095 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -82.871 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -899.800592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.800592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.458911 (E_RNA) where: Base-Base interactions energy: -582.222 where: short stacking energy: -279.085 Base-Backbone interact. energy: -2.192 local terms energy: -316.044939 where: bonds (distance) C4'-P energy: -57.224 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -856.797374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.797374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.125550 (E_RNA) where: Base-Base interactions energy: -549.332 where: short stacking energy: -263.200 Base-Backbone interact. energy: -0.739 local terms energy: -307.054640 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -72.358 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -75.748 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -798.750620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.750620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.665850 (E_RNA) where: Base-Base interactions energy: -509.837 where: short stacking energy: -275.262 Base-Backbone interact. energy: -1.521 local terms energy: -298.307560 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -53.522 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -37.068 tors. eta vs tors. theta energy: -81.708 Dist. restrs. and SS energy: 10.915 (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: 18 Temperature: 1.100000 Total energy: -724.568698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.568698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.859322 (E_RNA) where: Base-Base interactions energy: -453.326 where: short stacking energy: -216.299 Base-Backbone interact. energy: 1.112 local terms energy: -272.644773 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -64.474 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -64.841 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -722.506389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.506389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.047431 (E_RNA) where: Base-Base interactions energy: -440.070 where: short stacking energy: -227.172 Base-Backbone interact. energy: -1.209 local terms energy: -281.767969 where: bonds (distance) C4'-P energy: -59.738 bonds (distance) P-C4' energy: -66.934 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -57.680 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: 18 Temperature: 1.200000 Total energy: -641.778211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.778211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.094889 (E_RNA) where: Base-Base interactions energy: -412.753 where: short stacking energy: -174.846 Base-Backbone interact. energy: 1.957 local terms energy: -231.298564 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -629.063802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.063802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.292667 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -198.981 Base-Backbone interact. energy: -0.016 local terms energy: -219.395595 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -49.903 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -42.549 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -563.946394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963205 (E_RNA) where: Base-Base interactions energy: -350.372 where: short stacking energy: -174.971 Base-Backbone interact. energy: -1.298 local terms energy: -217.293284 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -32.368 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: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -538.365262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.365262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.840783 (E_RNA) where: Base-Base interactions energy: -339.285 where: short stacking energy: -148.005 Base-Backbone interact. energy: -1.048 local terms energy: -201.507624 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -54.830 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -22.091 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: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -942.710657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.710657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.141635 (E_RNA) where: Base-Base interactions energy: -593.652 where: short stacking energy: -293.593 Base-Backbone interact. energy: 0.626 local terms energy: -350.115379 where: bonds (distance) C4'-P energy: -67.052 bonds (distance) P-C4' energy: -67.117 flat angles C4'-P-C4' energy: -73.871 flat angles P-C4'-P energy: -53.254 tors. eta vs tors. theta energy: -88.821 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -872.720069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.720069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.938691 (E_RNA) where: Base-Base interactions energy: -573.676 where: short stacking energy: -271.323 Base-Backbone interact. energy: 1.389 local terms energy: -300.651817 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -69.614 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -77.628 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -890.447797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.447797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.531154 (E_RNA) where: Base-Base interactions energy: -577.423 where: short stacking energy: -268.225 Base-Backbone interact. energy: -0.724 local terms energy: -312.384738 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -46.649 tors. eta vs tors. theta energy: -74.261 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -788.401894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.401894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.200954 (E_RNA) where: Base-Base interactions energy: -494.780 where: short stacking energy: -240.173 Base-Backbone interact. energy: -1.267 local terms energy: -301.153706 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -47.676 flat angles C4'-P-C4' energy: -72.790 flat angles P-C4'-P energy: -48.580 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 8.799 (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: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -756.405111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.564526 (E_RNA) where: Base-Base interactions energy: -486.493 where: short stacking energy: -219.478 Base-Backbone interact. energy: -1.366 local terms energy: -268.705644 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -689.421973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.421973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.154383 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -197.219 Base-Backbone interact. energy: -0.917 local terms energy: -246.961042 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -57.959 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -637.416063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.416063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.969410 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -203.999 Base-Backbone interact. energy: -0.650 local terms energy: -227.782035 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -566.365129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732222 (E_RNA) where: Base-Base interactions energy: -344.367 where: short stacking energy: -155.121 Base-Backbone interact. energy: -1.032 local terms energy: -225.333045 where: bonds (distance) C4'-P energy: -58.068 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -32.504 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: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -587.169093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993420 (E_RNA) where: Base-Base interactions energy: -355.327 where: short stacking energy: -152.887 Base-Backbone interact. energy: -2.192 local terms energy: -231.473860 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -56.719 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -549.261527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.128226 (E_RNA) where: Base-Base interactions energy: -335.365 where: short stacking energy: -144.495 Base-Backbone interact. energy: 0.512 local terms energy: -217.275287 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -58.507 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -947.151596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.151596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.527345 (E_RNA) where: Base-Base interactions energy: -613.823 where: short stacking energy: -289.669 Base-Backbone interact. energy: -2.422 local terms energy: -334.282553 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -72.490 flat angles C4'-P-C4' energy: -69.806 flat angles P-C4'-P energy: -50.918 tors. eta vs tors. theta energy: -83.378 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -928.249694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.249694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.442512 (E_RNA) where: Base-Base interactions energy: -606.454 where: short stacking energy: -277.235 Base-Backbone interact. energy: -3.171 local terms energy: -318.818167 where: bonds (distance) C4'-P energy: -59.180 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -76.554 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -75.392 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -874.905912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.905912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.128390 (E_RNA) where: Base-Base interactions energy: -569.286 where: short stacking energy: -265.827 Base-Backbone interact. energy: -0.215 local terms energy: -305.626760 where: bonds (distance) C4'-P energy: -64.385 bonds (distance) P-C4' energy: -61.679 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -788.790831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.790831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.317602 (E_RNA) where: Base-Base interactions energy: -484.386 where: short stacking energy: -237.262 Base-Backbone interact. energy: -0.405 local terms energy: -313.526438 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -68.806 flat angles P-C4'-P energy: -41.257 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: 9.527 (S_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: -780.212108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.212108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.975075 (E_RNA) where: Base-Base interactions energy: -484.815 where: short stacking energy: -233.284 Base-Backbone interact. energy: -0.299 local terms energy: -295.860731 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -63.048 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -671.591937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.591937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.103866 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -210.200 Base-Backbone interact. energy: -1.099 local terms energy: -268.621686 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -666.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.109874 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -204.706 Base-Backbone interact. energy: -0.183 local terms energy: -251.983291 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -565.994652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.994652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920853 (E_RNA) where: Base-Base interactions energy: -352.924 where: short stacking energy: -165.190 Base-Backbone interact. energy: 0.445 local terms energy: -224.441578 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 10.926 (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: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -548.022413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.474508 (E_RNA) where: Base-Base interactions energy: -365.280 where: short stacking energy: -169.277 Base-Backbone interact. energy: 1.276 local terms energy: -187.471345 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -35.371 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: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -556.755012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.755012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368666 (E_RNA) where: Base-Base interactions energy: -350.460 where: short stacking energy: -149.978 Base-Backbone interact. energy: -1.098 local terms energy: -205.811161 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -22.177 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: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -980.922617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.922617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.417667 (E_RNA) where: Base-Base interactions energy: -641.796 where: short stacking energy: -308.811 Base-Backbone interact. energy: -2.166 local terms energy: -337.455199 where: bonds (distance) C4'-P energy: -69.392 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -74.267 flat angles P-C4'-P energy: -51.069 tors. eta vs tors. theta energy: -80.101 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -943.403746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.403746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.610555 (E_RNA) where: Base-Base interactions energy: -617.272 where: short stacking energy: -286.991 Base-Backbone interact. energy: -0.578 local terms energy: -325.760549 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -65.190 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -87.153 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -850.801159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.801159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.801159 (E_RNA) where: Base-Base interactions energy: -558.267 where: short stacking energy: -250.882 Base-Backbone interact. energy: 1.143 local terms energy: -293.677380 where: bonds (distance) C4'-P energy: -50.224 bonds (distance) P-C4' energy: -65.804 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -807.641201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.641201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.178424 (E_RNA) where: Base-Base interactions energy: -528.569 where: short stacking energy: -222.621 Base-Backbone interact. energy: -1.482 local terms energy: -278.126961 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -68.300 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -57.334 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -764.458253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.458253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.231786 (E_RNA) where: Base-Base interactions energy: -506.348 where: short stacking energy: -270.436 Base-Backbone interact. energy: 0.169 local terms energy: -269.053330 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: 10.774 (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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -694.733180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.733180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.268050 (E_RNA) where: Base-Base interactions energy: -443.954 where: short stacking energy: -208.724 Base-Backbone interact. energy: -0.990 local terms energy: -250.324497 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -54.685 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -632.980881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.980881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.534667 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -174.059 Base-Backbone interact. energy: -0.651 local terms energy: -210.818049 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -30.728 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: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -594.036645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.036645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136878 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -162.085 Base-Backbone interact. energy: 0.225 local terms energy: -236.922714 where: bonds (distance) C4'-P energy: -52.695 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -66.439 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -37.402 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: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -611.747429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.747429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881018 (E_RNA) where: Base-Base interactions energy: -372.870 where: short stacking energy: -167.104 Base-Backbone interact. energy: 0.570 local terms energy: -240.580620 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -35.584 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: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -560.118859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.566215 (E_RNA) where: Base-Base interactions energy: -337.261 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.979 local terms energy: -222.326793 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -57.881 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -959.379637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.379637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.187498 (E_RNA) where: Base-Base interactions energy: -623.127 where: short stacking energy: -303.409 Base-Backbone interact. energy: -0.665 local terms energy: -336.395736 where: bonds (distance) C4'-P energy: -63.590 bonds (distance) P-C4' energy: -71.671 flat angles C4'-P-C4' energy: -72.231 flat angles P-C4'-P energy: -43.739 tors. eta vs tors. theta energy: -85.164 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -924.342627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.342627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.972654 (E_RNA) where: Base-Base interactions energy: -593.689 where: short stacking energy: -291.073 Base-Backbone interact. energy: -0.320 local terms energy: -330.963965 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -65.082 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -92.106 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -845.830611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.830611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.260204 (E_RNA) where: Base-Base interactions energy: -543.212 where: short stacking energy: -256.281 Base-Backbone interact. energy: -0.949 local terms energy: -302.098933 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -54.030 tors. eta vs tors. theta energy: -69.626 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -790.030036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.030036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.704277 (E_RNA) where: Base-Base interactions energy: -512.337 where: short stacking energy: -235.774 Base-Backbone interact. energy: -0.709 local terms energy: -277.658270 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -62.016 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -740.904355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.904355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.925899 (E_RNA) where: Base-Base interactions energy: -471.392 where: short stacking energy: -237.418 Base-Backbone interact. energy: -0.281 local terms energy: -270.252862 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -62.522 flat angles C4'-P-C4' energy: -71.976 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -60.075 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: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -693.452868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.452868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.596921 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -202.668 Base-Backbone interact. energy: 3.493 local terms energy: -291.448542 where: bonds (distance) C4'-P energy: -62.814 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -71.484 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -636.895117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.895117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.864297 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -180.129 Base-Backbone interact. energy: -0.353 local terms energy: -238.514058 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -41.776 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -623.653480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.653480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.090923 (E_RNA) where: Base-Base interactions energy: -375.679 where: short stacking energy: -185.477 Base-Backbone interact. energy: -0.474 local terms energy: -247.937676 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -63.423 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -601.250605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896455 (E_RNA) where: Base-Base interactions energy: -364.977 where: short stacking energy: -171.927 Base-Backbone interact. energy: -1.043 local terms energy: -235.876116 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -517.888015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.710511 (E_RNA) where: Base-Base interactions energy: -313.509 where: short stacking energy: -140.697 Base-Backbone interact. energy: 2.834 local terms energy: -211.035411 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -58.148 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 3.822 (S_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: 23 Temperature: 0.900000 Total energy: -975.082027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.082027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.791591 (E_RNA) where: Base-Base interactions energy: -654.326 where: short stacking energy: -280.289 Base-Backbone interact. energy: 2.361 local terms energy: -323.826899 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -53.040 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -933.160634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.160634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.812646 (E_RNA) where: Base-Base interactions energy: -602.043 where: short stacking energy: -286.460 Base-Backbone interact. energy: -0.568 local terms energy: -331.202448 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -63.314 flat angles C4'-P-C4' energy: -70.623 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -860.463600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.463600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.810727 (E_RNA) where: Base-Base interactions energy: -559.193 where: short stacking energy: -283.079 Base-Backbone interact. energy: -1.097 local terms energy: -300.520111 where: bonds (distance) C4'-P energy: -57.239 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -53.240 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -788.810727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.810727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.149658 (E_RNA) where: Base-Base interactions energy: -500.282 where: short stacking energy: -249.851 Base-Backbone interact. energy: -1.213 local terms energy: -287.654482 where: bonds (distance) C4'-P energy: -57.736 bonds (distance) P-C4' energy: -63.140 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -754.844512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.844512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.364584 (E_RNA) where: Base-Base interactions energy: -468.916 where: short stacking energy: -205.201 Base-Backbone interact. energy: -1.761 local terms energy: -284.688201 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -57.928 flat angles C4'-P-C4' energy: -72.303 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -667.989570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.989570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.216268 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -196.002 Base-Backbone interact. energy: -0.578 local terms energy: -249.373031 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -642.533993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.533993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.732091 (E_RNA) where: Base-Base interactions energy: -388.651 where: short stacking energy: -163.808 Base-Backbone interact. energy: -1.502 local terms energy: -256.578919 where: bonds (distance) C4'-P energy: -59.697 bonds (distance) P-C4' energy: -65.721 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -607.708602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.708602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716940 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -175.478 Base-Backbone interact. energy: 0.755 local terms energy: -237.310605 where: bonds (distance) C4'-P energy: -55.925 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -605.980972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.355200 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.525 local terms energy: -230.892493 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -524.082689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.082689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.458628 (E_RNA) where: Base-Base interactions energy: -315.893 where: short stacking energy: -137.013 Base-Backbone interact. energy: 1.907 local terms energy: -211.472290 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -56.295 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 1.376 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -973.441815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.441815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.989840 (E_RNA) where: Base-Base interactions energy: -653.033 where: short stacking energy: -295.292 Base-Backbone interact. energy: -1.111 local terms energy: -319.846042 where: bonds (distance) C4'-P energy: -56.712 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -75.898 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -936.903696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.903696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.342945 (E_RNA) where: Base-Base interactions energy: -607.369 where: short stacking energy: -297.627 Base-Backbone interact. energy: -2.859 local terms energy: -327.115397 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -67.051 flat angles C4'-P-C4' energy: -72.136 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -92.457 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -861.812750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.812750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.653148 (E_RNA) where: Base-Base interactions energy: -561.679 where: short stacking energy: -246.731 Base-Backbone interact. energy: -2.053 local terms energy: -298.921907 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -66.705 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -772.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.209097 (E_RNA) where: Base-Base interactions energy: -478.380 where: short stacking energy: -226.559 Base-Backbone interact. energy: 1.053 local terms energy: -295.882171 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -69.386 flat angles C4'-P-C4' energy: -67.738 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -767.855597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.855597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.964160 (E_RNA) where: Base-Base interactions energy: -475.837 where: short stacking energy: -219.549 Base-Backbone interact. energy: -0.230 local terms energy: -291.897240 where: bonds (distance) C4'-P energy: -54.806 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -62.447 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -670.655140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.655140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.902271 (E_RNA) where: Base-Base interactions energy: -408.061 where: short stacking energy: -179.925 Base-Backbone interact. energy: -1.791 local terms energy: -261.050787 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -56.964 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -653.649252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.649252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.053646 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -186.801 Base-Backbone interact. energy: -0.322 local terms energy: -226.980974 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -56.960 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -612.498078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.601256 (E_RNA) where: Base-Base interactions energy: -380.536 where: short stacking energy: -165.136 Base-Backbone interact. energy: 1.187 local terms energy: -236.252004 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 3.103 (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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -575.304082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.304082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594427 (E_RNA) where: Base-Base interactions energy: -381.095 where: short stacking energy: -156.257 Base-Backbone interact. energy: -2.814 local terms energy: -191.685757 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -519.840735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.840735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.866209 (E_RNA) where: Base-Base interactions energy: -305.046 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.601 local terms energy: -218.218436 where: bonds (distance) C4'-P energy: -61.850 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -26.213 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: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -953.455110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.455110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.271144 (E_RNA) where: Base-Base interactions energy: -607.415 where: short stacking energy: -296.320 Base-Backbone interact. energy: -1.515 local terms energy: -345.340606 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -70.597 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -87.072 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -930.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.547191 (E_RNA) where: Base-Base interactions energy: -611.180 where: short stacking energy: -280.230 Base-Backbone interact. energy: -2.275 local terms energy: -317.092839 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -63.466 flat angles C4'-P-C4' energy: -72.507 flat angles P-C4'-P energy: -45.395 tors. eta vs tors. theta energy: -85.206 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -868.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.576367 (E_RNA) where: Base-Base interactions energy: -543.670 where: short stacking energy: -264.623 Base-Backbone interact. energy: 1.345 local terms energy: -326.251967 where: bonds (distance) C4'-P energy: -59.630 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -51.122 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -766.429799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.429799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.675704 (E_RNA) where: Base-Base interactions energy: -470.901 where: short stacking energy: -229.998 Base-Backbone interact. energy: 0.845 local terms energy: -296.619706 where: bonds (distance) C4'-P energy: -66.002 bonds (distance) P-C4' energy: -58.810 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -62.586 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -768.686472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.686472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.252475 (E_RNA) where: Base-Base interactions energy: -485.816 where: short stacking energy: -234.248 Base-Backbone interact. energy: 3.503 local terms energy: -286.939453 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -60.958 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -709.082841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.082841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.355032 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -194.139 Base-Backbone interact. energy: -1.257 local terms energy: -263.327381 where: bonds (distance) C4'-P energy: -58.331 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -49.477 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: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -636.214266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.214266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.734011 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -186.333 Base-Backbone interact. energy: -1.106 local terms energy: -244.085501 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -628.969556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.969556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.334199 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.780 local terms energy: -237.436180 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -69.509 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -30.696 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: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -579.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.671248 (E_RNA) where: Base-Base interactions energy: -371.676 where: short stacking energy: -166.735 Base-Backbone interact. energy: 0.357 local terms energy: -208.352730 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -513.984746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.984746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.477600 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -151.442 Base-Backbone interact. energy: 0.787 local terms energy: -213.677784 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -33.456 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -960.986151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.986151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.158350 (E_RNA) where: Base-Base interactions energy: -635.349 where: short stacking energy: -302.583 Base-Backbone interact. energy: -2.064 local terms energy: -324.745164 where: bonds (distance) C4'-P energy: -58.512 bonds (distance) P-C4' energy: -62.240 flat angles C4'-P-C4' energy: -77.015 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -87.833 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: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -935.698911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.698911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.620272 (E_RNA) where: Base-Base interactions energy: -609.707 where: short stacking energy: -274.469 Base-Backbone interact. energy: -1.949 local terms energy: -324.964223 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -79.584 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -859.849694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.849694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.298631 (E_RNA) where: Base-Base interactions energy: -554.506 where: short stacking energy: -271.317 Base-Backbone interact. energy: -0.955 local terms energy: -304.836881 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -60.683 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -80.695 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -797.706966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.706966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.886194 (E_RNA) where: Base-Base interactions energy: -517.025 where: short stacking energy: -242.983 Base-Backbone interact. energy: -0.478 local terms energy: -280.383751 where: bonds (distance) C4'-P energy: -61.402 bonds (distance) P-C4' energy: -52.242 flat angles C4'-P-C4' energy: -63.692 flat angles P-C4'-P energy: -36.777 tors. eta vs tors. theta energy: -66.271 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -748.959185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.959185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.143045 (E_RNA) where: Base-Base interactions energy: -469.596 where: short stacking energy: -220.025 Base-Backbone interact. energy: -0.376 local terms energy: -279.171024 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -61.932 flat angles C4'-P-C4' energy: -63.192 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -692.926644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.926644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.518505 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -195.986 Base-Backbone interact. energy: -1.771 local terms energy: -256.391745 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -63.885 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -52.529 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: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -647.771730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.771730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.913808 (E_RNA) where: Base-Base interactions energy: -408.067 where: short stacking energy: -197.429 Base-Backbone interact. energy: 1.073 local terms energy: -241.919727 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -58.510 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -51.953 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -685.828533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.828533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.675826 (E_RNA) where: Base-Base interactions energy: -444.112 where: short stacking energy: -209.679 Base-Backbone interact. energy: -0.209 local terms energy: -242.354871 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -33.024 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -569.304099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.304099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349912 (E_RNA) where: Base-Base interactions energy: -338.872 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.022 local terms energy: -233.456454 where: bonds (distance) C4'-P energy: -67.137 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -31.568 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: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -557.325355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.325355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222236 (E_RNA) where: Base-Base interactions energy: -336.693 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.503 local terms energy: -222.026493 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -24.466 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: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -974.967577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.967577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.429958 (E_RNA) where: Base-Base interactions energy: -649.661 where: short stacking energy: -301.977 Base-Backbone interact. energy: 0.382 local terms energy: -326.150782 where: bonds (distance) C4'-P energy: -55.440 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -918.338290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.338290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.637067 (E_RNA) where: Base-Base interactions energy: -611.288 where: short stacking energy: -263.035 Base-Backbone interact. energy: -0.950 local terms energy: -306.399471 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -61.356 flat angles C4'-P-C4' energy: -64.712 flat angles P-C4'-P energy: -59.158 tors. eta vs tors. theta energy: -69.880 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -880.134060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.134060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.423961 (E_RNA) where: Base-Base interactions energy: -554.438 where: short stacking energy: -262.047 Base-Backbone interact. energy: -0.778 local terms energy: -325.207297 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -70.470 flat angles P-C4'-P energy: -53.777 tors. eta vs tors. theta energy: -72.627 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: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -784.265291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.265291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.584225 (E_RNA) where: Base-Base interactions energy: -492.531 where: short stacking energy: -239.088 Base-Backbone interact. energy: -0.727 local terms energy: -291.326076 where: bonds (distance) C4'-P energy: -59.783 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -69.020 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -777.709827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.709827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.751843 (E_RNA) where: Base-Base interactions energy: -487.441 where: short stacking energy: -240.659 Base-Backbone interact. energy: 4.376 local terms energy: -294.686601 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -59.638 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -67.330 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -720.797272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.797272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.936179 (E_RNA) where: Base-Base interactions energy: -466.590 where: short stacking energy: -224.730 Base-Backbone interact. energy: 1.345 local terms energy: -255.691372 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -44.508 tors. eta vs tors. theta energy: -57.004 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -641.929541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.929541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.093285 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -167.575 Base-Backbone interact. energy: -0.820 local terms energy: -239.690746 where: bonds (distance) C4'-P energy: -53.857 bonds (distance) P-C4' energy: -60.582 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -634.669311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.669311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.954096 (E_RNA) where: Base-Base interactions energy: -389.944 where: short stacking energy: -186.604 Base-Backbone interact. energy: 2.379 local terms energy: -247.388588 where: bonds (distance) C4'-P energy: -62.679 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -47.349 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -595.993953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.138277 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -174.145 Base-Backbone interact. energy: 3.780 local terms energy: -229.604327 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -62.980 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -585.043542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.043542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747365 (E_RNA) where: Base-Base interactions energy: -350.474 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.636 local terms energy: -234.637778 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -977.188474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.188474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.859369 (E_RNA) where: Base-Base interactions energy: -633.731 where: short stacking energy: -308.900 Base-Backbone interact. energy: -0.483 local terms energy: -343.645148 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -65.641 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -51.984 tors. eta vs tors. theta energy: -98.455 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -914.870051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.870051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.257594 (E_RNA) where: Base-Base interactions energy: -591.307 where: short stacking energy: -273.804 Base-Backbone interact. energy: -3.486 local terms energy: -320.464597 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -63.160 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -89.518 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -859.281823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.281823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.586812 (E_RNA) where: Base-Base interactions energy: -551.000 where: short stacking energy: -248.359 Base-Backbone interact. energy: -2.504 local terms energy: -306.082993 where: bonds (distance) C4'-P energy: -48.150 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -82.639 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -797.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.549714 (E_RNA) where: Base-Base interactions energy: -523.339 where: short stacking energy: -239.252 Base-Backbone interact. energy: -1.852 local terms energy: -272.359384 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -59.475 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -750.337458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.337458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.876722 (E_RNA) where: Base-Base interactions energy: -468.232 where: short stacking energy: -221.422 Base-Backbone interact. energy: -1.139 local terms energy: -281.504950 where: bonds (distance) C4'-P energy: -55.856 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -69.878 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -52.216 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -744.720466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.720466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.121938 (E_RNA) where: Base-Base interactions energy: -467.714 where: short stacking energy: -241.203 Base-Backbone interact. energy: -1.322 local terms energy: -276.086221 where: bonds (distance) C4'-P energy: -55.206 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -641.297671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.297671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.695302 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -188.365 Base-Backbone interact. energy: -1.314 local terms energy: -237.912678 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -657.675350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.675350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.347447 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -212.628 Base-Backbone interact. energy: -0.363 local terms energy: -243.061675 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -601.833368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.833368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813972 (E_RNA) where: Base-Base interactions energy: -393.408 where: short stacking energy: -180.649 Base-Backbone interact. energy: 0.496 local terms energy: -209.901349 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -32.756 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -539.840448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.840448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069560 (E_RNA) where: Base-Base interactions energy: -350.578 where: short stacking energy: -151.500 Base-Backbone interact. energy: -1.500 local terms energy: -188.991652 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -28.059 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -979.812648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.812648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.110096 (E_RNA) where: Base-Base interactions energy: -645.094 where: short stacking energy: -305.578 Base-Backbone interact. energy: -1.373 local terms energy: -333.643227 where: bonds (distance) C4'-P energy: -63.555 bonds (distance) P-C4' energy: -68.458 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -48.180 tors. eta vs tors. theta energy: -88.042 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -916.341920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.341920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.795432 (E_RNA) where: Base-Base interactions energy: -600.213 where: short stacking energy: -269.135 Base-Backbone interact. energy: -1.544 local terms energy: -315.038678 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -63.359 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -79.464 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -877.092381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.092381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.351131 (E_RNA) where: Base-Base interactions energy: -566.492 where: short stacking energy: -264.972 Base-Backbone interact. energy: -0.858 local terms energy: -310.001233 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -56.333 flat angles C4'-P-C4' energy: -64.954 flat angles P-C4'-P energy: -50.515 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -804.018759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.018759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.816771 (E_RNA) where: Base-Base interactions energy: -515.148 where: short stacking energy: -234.873 Base-Backbone interact. energy: -0.692 local terms energy: -288.976747 where: bonds (distance) C4'-P energy: -55.836 bonds (distance) P-C4' energy: -63.607 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -64.176 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -766.697311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.697311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.222628 (E_RNA) where: Base-Base interactions energy: -492.608 where: short stacking energy: -225.325 Base-Backbone interact. energy: -1.146 local terms energy: -273.468853 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -691.137691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.137691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.330959 (E_RNA) where: Base-Base interactions energy: -444.940 where: short stacking energy: -201.004 Base-Backbone interact. energy: -0.881 local terms energy: -245.510888 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -55.734 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -667.246123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.246123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.133427 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -189.150 Base-Backbone interact. energy: -1.059 local terms energy: -247.384125 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -51.133 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: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -612.482942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.482942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.816731 (E_RNA) where: Base-Base interactions energy: -372.393 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.804 local terms energy: -239.618924 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -58.233 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -611.684800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.684800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.021533 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -160.706 Base-Backbone interact. energy: -2.268 local terms energy: -249.644487 where: bonds (distance) C4'-P energy: -56.764 bonds (distance) P-C4' energy: -65.184 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -40.018 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -585.102624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.102624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964131 (E_RNA) where: Base-Base interactions energy: -365.486 where: short stacking energy: -189.027 Base-Backbone interact. energy: -1.362 local terms energy: -220.115783 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 1.862 (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: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -993.004728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.921188 (E_RNA) where: Base-Base interactions energy: -640.436 where: short stacking energy: -310.908 Base-Backbone interact. energy: -0.813 local terms energy: -352.672054 where: bonds (distance) C4'-P energy: -70.589 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -72.033 flat angles P-C4'-P energy: -52.418 tors. eta vs tors. theta energy: -95.183 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -887.770133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.770133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.456053 (E_RNA) where: Base-Base interactions energy: -569.063 where: short stacking energy: -276.073 Base-Backbone interact. energy: -0.331 local terms energy: -319.061469 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -85.768 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -877.335725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.335725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.840251 (E_RNA) where: Base-Base interactions energy: -564.855 where: short stacking energy: -261.085 Base-Backbone interact. energy: -2.587 local terms energy: -310.398414 where: bonds (distance) C4'-P energy: -62.883 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -51.365 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -812.447463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.447463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.646658 (E_RNA) where: Base-Base interactions energy: -491.938 where: short stacking energy: -226.151 Base-Backbone interact. energy: -1.207 local terms energy: -319.502045 where: bonds (distance) C4'-P energy: -66.175 bonds (distance) P-C4' energy: -65.768 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -49.916 tors. eta vs tors. theta energy: -69.406 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -744.499360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.499360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.787646 (E_RNA) where: Base-Base interactions energy: -469.429 where: short stacking energy: -236.968 Base-Backbone interact. energy: -0.962 local terms energy: -274.396769 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -52.335 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -63.806 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -734.468012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.468012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.658447 (E_RNA) where: Base-Base interactions energy: -478.320 where: short stacking energy: -224.817 Base-Backbone interact. energy: -0.216 local terms energy: -256.122923 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -692.933954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.933954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.377978 (E_RNA) where: Base-Base interactions energy: -448.279 where: short stacking energy: -204.154 Base-Backbone interact. energy: 2.330 local terms energy: -247.429225 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -59.361 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -52.135 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: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -607.459312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.459312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.202065 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -192.129 Base-Backbone interact. energy: 1.417 local terms energy: -218.650126 where: bonds (distance) C4'-P energy: -49.027 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -36.066 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -623.362959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.362959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.959163 (E_RNA) where: Base-Base interactions energy: -384.980 where: short stacking energy: -162.263 Base-Backbone interact. energy: 3.337 local terms energy: -243.315744 where: bonds (distance) C4'-P energy: -60.684 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -541.862214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250152 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.725 local terms energy: -200.855300 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -988.262323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.262323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.560912 (E_RNA) where: Base-Base interactions energy: -657.596 where: short stacking energy: -338.119 Base-Backbone interact. energy: -1.216 local terms energy: -329.748724 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -72.150 flat angles P-C4'-P energy: -51.451 tors. eta vs tors. theta energy: -97.969 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -933.521200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.521200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.947393 (E_RNA) where: Base-Base interactions energy: -598.337 where: short stacking energy: -295.402 Base-Backbone interact. energy: -1.502 local terms energy: -334.108317 where: bonds (distance) C4'-P energy: -61.970 bonds (distance) P-C4' energy: -65.598 flat angles C4'-P-C4' energy: -68.642 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -829.521348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.521348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.979106 (E_RNA) where: Base-Base interactions energy: -534.537 where: short stacking energy: -234.964 Base-Backbone interact. energy: -1.540 local terms energy: -293.902128 where: bonds (distance) C4'-P energy: -58.117 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -70.207 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -62.747 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -771.609224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.609224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.791625 (E_RNA) where: Base-Base interactions energy: -494.438 where: short stacking energy: -237.735 Base-Backbone interact. energy: 0.178 local terms energy: -277.531899 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -773.153296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.153296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.257239 (E_RNA) where: Base-Base interactions energy: -489.576 where: short stacking energy: -232.596 Base-Backbone interact. energy: -1.437 local terms energy: -282.243349 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -58.289 flat angles C4'-P-C4' energy: -64.399 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -732.516598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.516598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.736409 (E_RNA) where: Base-Base interactions energy: -465.829 where: short stacking energy: -216.615 Base-Backbone interact. energy: -0.991 local terms energy: -265.916787 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -733.064574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.064574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.374755 (E_RNA) where: Base-Base interactions energy: -471.018 where: short stacking energy: -234.943 Base-Backbone interact. energy: 0.995 local terms energy: -263.351272 where: bonds (distance) C4'-P energy: -52.409 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -55.295 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -638.601252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.601252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.686817 (E_RNA) where: Base-Base interactions energy: -393.698 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.728 local terms energy: -244.260740 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -608.700613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.700613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.396266 (E_RNA) where: Base-Base interactions energy: -385.966 where: short stacking energy: -182.972 Base-Backbone interact. energy: -0.110 local terms energy: -223.319654 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -51.075 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -33.621 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -540.102671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.755303 (E_RNA) where: Base-Base interactions energy: -342.309 where: short stacking energy: -153.444 Base-Backbone interact. energy: 0.037 local terms energy: -198.482592 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1000.040398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.040398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.320274 (E_RNA) where: Base-Base interactions energy: -648.498 where: short stacking energy: -314.785 Base-Backbone interact. energy: -0.561 local terms energy: -351.261971 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -72.999 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -98.880 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -917.860131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.860131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.333710 (E_RNA) where: Base-Base interactions energy: -595.118 where: short stacking energy: -281.107 Base-Backbone interact. energy: -1.583 local terms energy: -321.633296 where: bonds (distance) C4'-P energy: -66.546 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -68.449 flat angles P-C4'-P energy: -45.609 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -841.577043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.577043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.248587 (E_RNA) where: Base-Base interactions energy: -542.129 where: short stacking energy: -247.894 Base-Backbone interact. energy: -1.580 local terms energy: -298.539259 where: bonds (distance) C4'-P energy: -66.781 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -46.151 tors. eta vs tors. theta energy: -64.283 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -796.728758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.728758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.113432 (E_RNA) where: Base-Base interactions energy: -504.841 where: short stacking energy: -249.252 Base-Backbone interact. energy: -0.515 local terms energy: -291.757248 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -65.924 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -68.227 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -768.514375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.514375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.781764 (E_RNA) where: Base-Base interactions energy: -487.000 where: short stacking energy: -227.324 Base-Backbone interact. energy: -2.125 local terms energy: -279.656706 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -69.603 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -749.366874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.366874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.307026 (E_RNA) where: Base-Base interactions energy: -473.735 where: short stacking energy: -223.116 Base-Backbone interact. energy: 1.230 local terms energy: -277.801588 where: bonds (distance) C4'-P energy: -63.199 bonds (distance) P-C4' energy: -60.826 flat angles C4'-P-C4' energy: -63.777 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -54.500 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -639.818878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.818878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.278765 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -174.670 Base-Backbone interact. energy: -1.371 local terms energy: -239.036680 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -49.796 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -652.313579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.313579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.320631 (E_RNA) where: Base-Base interactions energy: -397.428 where: short stacking energy: -180.852 Base-Backbone interact. energy: 0.335 local terms energy: -256.228024 where: bonds (distance) C4'-P energy: -62.646 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -604.510184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.510184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342413 (E_RNA) where: Base-Base interactions energy: -386.278 where: short stacking energy: -180.855 Base-Backbone interact. energy: 2.210 local terms energy: -221.274563 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -29.436 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: 32 Temperature: 1.350000 Total energy: -560.295408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.295408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179990 (E_RNA) where: Base-Base interactions energy: -347.581 where: short stacking energy: -140.764 Base-Backbone interact. energy: -1.179 local terms energy: -212.419920 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -59.319 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -962.228157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.228157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.420033 (E_RNA) where: Base-Base interactions energy: -618.318 where: short stacking energy: -297.900 Base-Backbone interact. energy: -1.141 local terms energy: -342.961505 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -65.767 flat angles C4'-P-C4' energy: -74.821 flat angles P-C4'-P energy: -49.603 tors. eta vs tors. theta energy: -92.554 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -918.412032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.412032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.601260 (E_RNA) where: Base-Base interactions energy: -586.242 where: short stacking energy: -283.048 Base-Backbone interact. energy: -0.520 local terms energy: -331.839276 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -67.268 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -43.675 tors. eta vs tors. theta energy: -90.697 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -840.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.014015 (E_RNA) where: Base-Base interactions energy: -545.567 where: short stacking energy: -262.017 Base-Backbone interact. energy: -1.537 local terms energy: -293.909404 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -61.106 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -45.313 tors. eta vs tors. theta energy: -67.479 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -825.501672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.501672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.942442 (E_RNA) where: Base-Base interactions energy: -540.154 where: short stacking energy: -259.844 Base-Backbone interact. energy: 1.287 local terms energy: -287.076302 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -65.141 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -71.239 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -773.743554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.743554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.924602 (E_RNA) where: Base-Base interactions energy: -491.886 where: short stacking energy: -229.952 Base-Backbone interact. energy: 1.699 local terms energy: -283.737672 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -68.848 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -735.067369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.067369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.900741 (E_RNA) where: Base-Base interactions energy: -457.762 where: short stacking energy: -208.446 Base-Backbone interact. energy: -1.440 local terms energy: -276.698236 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -57.573 flat angles C4'-P-C4' energy: -63.027 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -60.711 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -609.511643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.511643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.015768 (E_RNA) where: Base-Base interactions energy: -383.209 where: short stacking energy: -185.674 Base-Backbone interact. energy: -0.131 local terms energy: -226.675598 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -58.732 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -616.760883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.760883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.155755 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -177.536 Base-Backbone interact. energy: -0.280 local terms energy: -237.374797 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -39.245 tors. eta vs tors. theta energy: -38.799 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -609.074645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.074645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.934723 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -183.188 Base-Backbone interact. energy: 2.667 local terms energy: -215.741084 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -46.013 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -566.135070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491698 (E_RNA) where: Base-Base interactions energy: -343.574 where: short stacking energy: -148.509 Base-Backbone interact. energy: -1.613 local terms energy: -221.305066 where: bonds (distance) C4'-P energy: -56.066 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -54.890 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -986.262895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.262895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.786575 (E_RNA) where: Base-Base interactions energy: -626.039 where: short stacking energy: -311.348 Base-Backbone interact. energy: -0.601 local terms energy: -360.147178 where: bonds (distance) C4'-P energy: -71.740 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -53.446 tors. eta vs tors. theta energy: -96.431 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -913.295539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.295539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.820576 (E_RNA) where: Base-Base interactions energy: -581.838 where: short stacking energy: -275.424 Base-Backbone interact. energy: -1.506 local terms energy: -330.476364 where: bonds (distance) C4'-P energy: -65.940 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -69.962 flat angles P-C4'-P energy: -48.675 tors. eta vs tors. theta energy: -83.249 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -840.703567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.703567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.910528 (E_RNA) where: Base-Base interactions energy: -544.901 where: short stacking energy: -258.474 Base-Backbone interact. energy: 0.457 local terms energy: -296.466274 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -58.994 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -65.808 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -839.603029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.603029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.951974 (E_RNA) where: Base-Base interactions energy: -532.331 where: short stacking energy: -271.537 Base-Backbone interact. energy: -0.636 local terms energy: -306.985694 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -59.099 flat angles C4'-P-C4' energy: -67.585 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -75.077 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -794.329033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.329033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.841442 (E_RNA) where: Base-Base interactions energy: -508.634 where: short stacking energy: -248.522 Base-Backbone interact. energy: 0.771 local terms energy: -286.978486 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -44.282 tors. eta vs tors. theta energy: -59.629 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: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -731.618891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.618891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.586112 (E_RNA) where: Base-Base interactions energy: -455.947 where: short stacking energy: -240.353 Base-Backbone interact. energy: 0.024 local terms energy: -276.663221 where: bonds (distance) C4'-P energy: -53.879 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -48.811 tors. eta vs tors. theta energy: -59.395 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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -641.212852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.212852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.433387 (E_RNA) where: Base-Base interactions energy: -420.136 where: short stacking energy: -200.650 Base-Backbone interact. energy: 1.754 local terms energy: -223.050951 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -50.901 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -606.893380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.893380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.324901 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.456 local terms energy: -235.099925 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -62.528 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -643.692374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.316317 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -199.635 Base-Backbone interact. energy: 4.777 local terms energy: -229.385630 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -561.822550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058635 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -145.255 Base-Backbone interact. energy: 2.050 local terms energy: -212.517460 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -981.166193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.166193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.505599 (E_RNA) where: Base-Base interactions energy: -651.791 where: short stacking energy: -299.681 Base-Backbone interact. energy: -0.659 local terms energy: -329.054864 where: bonds (distance) C4'-P energy: -70.892 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -69.804 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -80.468 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -943.545295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.545295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.754943 (E_RNA) where: Base-Base interactions energy: -604.648 where: short stacking energy: -281.284 Base-Backbone interact. energy: -0.886 local terms energy: -338.220306 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -67.627 flat angles C4'-P-C4' energy: -75.909 flat angles P-C4'-P energy: -50.503 tors. eta vs tors. theta energy: -85.736 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -861.116117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.116117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.926875 (E_RNA) where: Base-Base interactions energy: -543.795 where: short stacking energy: -268.051 Base-Backbone interact. energy: 0.073 local terms energy: -318.204234 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -65.543 flat angles C4'-P-C4' energy: -71.377 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -78.733 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -828.799294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.799294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.024684 (E_RNA) where: Base-Base interactions energy: -537.896 where: short stacking energy: -224.509 Base-Backbone interact. energy: 0.424 local terms energy: -291.552905 where: bonds (distance) C4'-P energy: -68.222 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -781.480996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.480996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.166170 (E_RNA) where: Base-Base interactions energy: -494.147 where: short stacking energy: -234.723 Base-Backbone interact. energy: -1.069 local terms energy: -286.949826 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -47.815 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -52.477 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -747.045376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.045376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.508297 (E_RNA) where: Base-Base interactions energy: -469.351 where: short stacking energy: -220.410 Base-Backbone interact. energy: -1.359 local terms energy: -276.798514 where: bonds (distance) C4'-P energy: -67.143 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -57.416 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -673.649966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.649966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.066560 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -182.018 Base-Backbone interact. energy: -1.077 local terms energy: -260.011314 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -607.536912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.536912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730840 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -185.818 Base-Backbone interact. energy: 5.055 local terms energy: -239.000940 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -55.121 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -596.805277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915537 (E_RNA) where: Base-Base interactions energy: -362.231 where: short stacking energy: -160.684 Base-Backbone interact. energy: 0.411 local terms energy: -237.095271 where: bonds (distance) C4'-P energy: -47.179 bonds (distance) P-C4' energy: -55.617 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -44.598 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -585.497098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.497098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.391963 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -174.757 Base-Backbone interact. energy: 2.940 local terms energy: -209.582908 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -984.684624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.684624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.190155 (E_RNA) where: Base-Base interactions energy: -648.911 where: short stacking energy: -306.261 Base-Backbone interact. energy: -1.759 local terms energy: -334.520849 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -57.921 flat angles C4'-P-C4' energy: -76.557 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -89.444 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -960.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.125834 (E_RNA) where: Base-Base interactions energy: -646.341 where: short stacking energy: -295.948 Base-Backbone interact. energy: -0.791 local terms energy: -313.993078 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -80.427 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -885.634160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.634160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.424780 (E_RNA) where: Base-Base interactions energy: -581.051 where: short stacking energy: -273.532 Base-Backbone interact. energy: 0.728 local terms energy: -306.102284 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -53.098 tors. eta vs tors. theta energy: -81.342 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -853.552288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.552288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.009365 (E_RNA) where: Base-Base interactions energy: -545.117 where: short stacking energy: -247.930 Base-Backbone interact. energy: -1.490 local terms energy: -307.401838 where: bonds (distance) C4'-P energy: -58.142 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -756.353463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.353463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.787093 (E_RNA) where: Base-Base interactions energy: -488.080 where: short stacking energy: -213.559 Base-Backbone interact. energy: -1.454 local terms energy: -267.252593 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -720.253609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.080641 (E_RNA) where: Base-Base interactions energy: -464.509 where: short stacking energy: -213.514 Base-Backbone interact. energy: -0.729 local terms energy: -255.842602 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -57.768 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -710.113481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.113481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.345048 (E_RNA) where: Base-Base interactions energy: -445.640 where: short stacking energy: -210.311 Base-Backbone interact. energy: 0.335 local terms energy: -266.039917 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -605.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153882 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -166.272 Base-Backbone interact. energy: -1.787 local terms energy: -227.020135 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -612.706504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.706504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416171 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.161 local terms energy: -234.469492 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -53.939 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -547.391879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388196 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.397 local terms energy: -185.346208 where: bonds (distance) C4'-P energy: -53.001 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -965.798324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.798324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.006824 (E_RNA) where: Base-Base interactions energy: -620.662 where: short stacking energy: -283.468 Base-Backbone interact. energy: 1.582 local terms energy: -347.926599 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -68.552 flat angles C4'-P-C4' energy: -73.902 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -87.059 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -979.721882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.721882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.481471 (E_RNA) where: Base-Base interactions energy: -644.118 where: short stacking energy: -303.593 Base-Backbone interact. energy: -0.913 local terms energy: -335.450722 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -66.003 flat angles C4'-P-C4' energy: -73.151 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -862.936034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.936034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.300919 (E_RNA) where: Base-Base interactions energy: -542.347 where: short stacking energy: -265.121 Base-Backbone interact. energy: -1.420 local terms energy: -319.534185 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -71.079 flat angles C4'-P-C4' energy: -68.607 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -77.656 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -796.771023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.771023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.563631 (E_RNA) where: Base-Base interactions energy: -506.466 where: short stacking energy: -230.677 Base-Backbone interact. energy: -1.833 local terms energy: -289.265328 where: bonds (distance) C4'-P energy: -62.021 bonds (distance) P-C4' energy: -64.504 flat angles C4'-P-C4' energy: -64.638 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -61.857 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: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -757.999751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.999751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.918721 (E_RNA) where: Base-Base interactions energy: -497.882 where: short stacking energy: -216.429 Base-Backbone interact. energy: -0.331 local terms energy: -260.706551 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -56.669 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -55.543 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -740.567353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.567353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.300296 (E_RNA) where: Base-Base interactions energy: -464.670 where: short stacking energy: -224.724 Base-Backbone interact. energy: -0.467 local terms energy: -276.162948 where: bonds (distance) C4'-P energy: -58.498 bonds (distance) P-C4' energy: -64.631 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -666.769081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.769081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.059048 (E_RNA) where: Base-Base interactions energy: -396.732 where: short stacking energy: -183.577 Base-Backbone interact. energy: -1.419 local terms energy: -268.908103 where: bonds (distance) C4'-P energy: -71.920 bonds (distance) P-C4' energy: -62.716 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -40.721 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: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -650.769624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.769624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.066036 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -193.171 Base-Backbone interact. energy: 4.268 local terms energy: -254.802246 where: bonds (distance) C4'-P energy: -54.269 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -59.722 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -576.567617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192964 (E_RNA) where: Base-Base interactions energy: -354.637 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.437 local terms energy: -222.119278 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -35.531 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -562.761295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.761295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.066861 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -156.453 Base-Backbone interact. energy: -1.602 local terms energy: -199.958099 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -974.321892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.321892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.785873 (E_RNA) where: Base-Base interactions energy: -645.847 where: short stacking energy: -304.372 Base-Backbone interact. energy: -1.529 local terms energy: -327.409946 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -70.474 flat angles P-C4'-P energy: -41.692 tors. eta vs tors. theta energy: -93.567 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -942.764110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.764110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.910704 (E_RNA) where: Base-Base interactions energy: -621.148 where: short stacking energy: -302.798 Base-Backbone interact. energy: -0.633 local terms energy: -321.129741 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -57.653 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -49.413 tors. eta vs tors. theta energy: -92.397 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -887.082001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.082001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.271224 (E_RNA) where: Base-Base interactions energy: -587.371 where: short stacking energy: -265.114 Base-Backbone interact. energy: -0.380 local terms energy: -299.520604 where: bonds (distance) C4'-P energy: -58.897 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -60.302 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -811.172896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.172896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.636445 (E_RNA) where: Base-Base interactions energy: -511.434 where: short stacking energy: -250.329 Base-Backbone interact. energy: -0.167 local terms energy: -300.035075 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -66.811 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -776.550678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.550678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.112276 (E_RNA) where: Base-Base interactions energy: -482.361 where: short stacking energy: -217.011 Base-Backbone interact. energy: -0.439 local terms energy: -294.311778 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -60.414 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -736.806228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.806228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.361817 (E_RNA) where: Base-Base interactions energy: -463.568 where: short stacking energy: -219.798 Base-Backbone interact. energy: -0.502 local terms energy: -273.291836 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -69.548 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -663.108191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.108191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.906167 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -185.082 Base-Backbone interact. energy: -0.755 local terms energy: -236.130825 where: bonds (distance) C4'-P energy: -63.151 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -36.078 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -635.442352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.442352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938600 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -201.515 Base-Backbone interact. energy: 0.133 local terms energy: -226.529160 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -55.103 flat angles C4'-P-C4' energy: -55.516 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -600.076391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.076391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015973 (E_RNA) where: Base-Base interactions energy: -381.343 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.517 local terms energy: -219.155124 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -586.462476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.462476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.812220 (E_RNA) where: Base-Base interactions energy: -367.120 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.274 local terms energy: -219.418468 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -61.349 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -975.559197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.559197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.355793 (E_RNA) where: Base-Base interactions energy: -648.451 where: short stacking energy: -315.729 Base-Backbone interact. energy: 0.801 local terms energy: -328.705991 where: bonds (distance) C4'-P energy: -61.186 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -71.072 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -86.884 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -917.751119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.751119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.214437 (E_RNA) where: Base-Base interactions energy: -607.912 where: short stacking energy: -277.169 Base-Backbone interact. energy: -1.436 local terms energy: -308.866786 where: bonds (distance) C4'-P energy: -50.729 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -66.472 flat angles P-C4'-P energy: -42.710 tors. eta vs tors. theta energy: -82.904 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -855.292687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.292687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.441345 (E_RNA) where: Base-Base interactions energy: -560.142 where: short stacking energy: -265.106 Base-Backbone interact. energy: -1.381 local terms energy: -293.918647 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -58.982 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -808.645823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.645823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.608605 (E_RNA) where: Base-Base interactions energy: -508.178 where: short stacking energy: -240.215 Base-Backbone interact. energy: -1.482 local terms energy: -299.948758 where: bonds (distance) C4'-P energy: -61.052 bonds (distance) P-C4' energy: -60.180 flat angles C4'-P-C4' energy: -66.057 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -70.821 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: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -772.062982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.062982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.762028 (E_RNA) where: Base-Base interactions energy: -502.104 where: short stacking energy: -254.996 Base-Backbone interact. energy: -0.154 local terms energy: -270.504236 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -73.716 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -699.156583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.156583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.468799 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -201.391 Base-Backbone interact. energy: 1.592 local terms energy: -271.550109 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -43.777 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -656.442883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.442883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.448885 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -191.315 Base-Backbone interact. energy: -1.801 local terms energy: -248.045332 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -38.749 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: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -614.871642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.871642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.702876 (E_RNA) where: Base-Base interactions energy: -384.443 where: short stacking energy: -195.024 Base-Backbone interact. energy: 4.382 local terms energy: -235.641875 where: bonds (distance) C4'-P energy: -55.905 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -590.837034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.095231 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -164.747 Base-Backbone interact. energy: 6.306 local terms energy: -225.364313 where: bonds (distance) C4'-P energy: -62.157 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -575.996371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.996371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213965 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -152.696 Base-Backbone interact. energy: -1.637 local terms energy: -224.611152 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -942.878752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.878752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.329151 (E_RNA) where: Base-Base interactions energy: -620.247 where: short stacking energy: -298.976 Base-Backbone interact. energy: -0.657 local terms energy: -322.425167 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -67.321 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -91.514 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -959.733294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.733294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.183203 (E_RNA) where: Base-Base interactions energy: -625.115 where: short stacking energy: -282.975 Base-Backbone interact. energy: -0.981 local terms energy: -334.086652 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -69.548 flat angles P-C4'-P energy: -53.528 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -862.808073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.808073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.184166 (E_RNA) where: Base-Base interactions energy: -573.313 where: short stacking energy: -252.362 Base-Backbone interact. energy: -2.129 local terms energy: -287.742819 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -791.100950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.100950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.489418 (E_RNA) where: Base-Base interactions energy: -502.433 where: short stacking energy: -245.446 Base-Backbone interact. energy: -0.985 local terms energy: -288.071513 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -64.779 flat angles C4'-P-C4' energy: -67.651 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -720.191463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.191463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.225072 (E_RNA) where: Base-Base interactions energy: -461.020 where: short stacking energy: -211.335 Base-Backbone interact. energy: -0.943 local terms energy: -258.262292 where: bonds (distance) C4'-P energy: -60.324 bonds (distance) P-C4' energy: -58.800 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -724.772756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.772756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.160479 (E_RNA) where: Base-Base interactions energy: -473.899 where: short stacking energy: -228.843 Base-Backbone interact. energy: 0.095 local terms energy: -251.356208 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -57.462 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -656.751681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.751681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.117333 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -192.673 Base-Backbone interact. energy: -1.033 local terms energy: -243.684055 where: bonds (distance) C4'-P energy: -62.358 bonds (distance) P-C4' energy: -57.487 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -630.288548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.288548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.729204 (E_RNA) where: Base-Base interactions energy: -385.056 where: short stacking energy: -180.313 Base-Backbone interact. energy: -0.021 local terms energy: -245.652216 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -596.780798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.217278 (E_RNA) where: Base-Base interactions energy: -373.098 where: short stacking energy: -161.920 Base-Backbone interact. energy: -1.341 local terms energy: -222.778750 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -40.694 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -585.095527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827153 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.902 local terms energy: -227.552328 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -58.112 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -972.133723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.133723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.321710 (E_RNA) where: Base-Base interactions energy: -631.633 where: short stacking energy: -292.135 Base-Backbone interact. energy: -3.741 local terms energy: -336.948250 where: bonds (distance) C4'-P energy: -64.208 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -72.505 flat angles P-C4'-P energy: -59.528 tors. eta vs tors. theta energy: -84.462 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -951.841364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.841364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.110921 (E_RNA) where: Base-Base interactions energy: -626.240 where: short stacking energy: -306.615 Base-Backbone interact. energy: 0.109 local terms energy: -325.979600 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -64.834 flat angles C4'-P-C4' energy: -79.132 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -83.757 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -875.676466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.676466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.953078 (E_RNA) where: Base-Base interactions energy: -558.370 where: short stacking energy: -277.345 Base-Backbone interact. energy: -3.514 local terms energy: -314.069446 where: bonds (distance) C4'-P energy: -57.653 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -68.092 flat angles P-C4'-P energy: -50.178 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -829.968177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.968177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.566904 (E_RNA) where: Base-Base interactions energy: -517.208 where: short stacking energy: -251.507 Base-Backbone interact. energy: -0.868 local terms energy: -312.491020 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -68.809 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -76.846 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -732.476622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.476622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.168430 (E_RNA) where: Base-Base interactions energy: -473.938 where: short stacking energy: -239.006 Base-Backbone interact. energy: -1.667 local terms energy: -257.563695 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -65.151 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -58.885 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: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -688.142312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.142312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.445666 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -202.399 Base-Backbone interact. energy: 1.718 local terms energy: -265.326627 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -56.165 flat angles C4'-P-C4' energy: -58.985 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -690.493784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.493784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.762064 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -204.920 Base-Backbone interact. energy: 1.577 local terms energy: -250.266820 where: bonds (distance) C4'-P energy: -54.596 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -657.404113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.404113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.613788 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -186.822 Base-Backbone interact. energy: -1.145 local terms energy: -264.063674 where: bonds (distance) C4'-P energy: -63.039 bonds (distance) P-C4' energy: -56.253 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -651.865688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.865688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.355267 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -186.122 Base-Backbone interact. energy: 1.112 local terms energy: -247.478855 where: bonds (distance) C4'-P energy: -42.711 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -549.444464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.444464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.585748 (E_RNA) where: Base-Base interactions energy: -349.685 where: short stacking energy: -162.669 Base-Backbone interact. energy: -1.497 local terms energy: -199.404342 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -29.728 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: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -952.890545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.890545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.009002 (E_RNA) where: Base-Base interactions energy: -633.675 where: short stacking energy: -271.038 Base-Backbone interact. energy: -1.357 local terms energy: -317.976693 where: bonds (distance) C4'-P energy: -66.198 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -72.416 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -957.097856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.097856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.535910 (E_RNA) where: Base-Base interactions energy: -618.733 where: short stacking energy: -292.415 Base-Backbone interact. energy: -1.518 local terms energy: -337.284461 where: bonds (distance) C4'-P energy: -64.492 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -82.560 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -885.281782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.281782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.339356 (E_RNA) where: Base-Base interactions energy: -585.038 where: short stacking energy: -261.527 Base-Backbone interact. energy: 1.505 local terms energy: -302.806510 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -46.600 tors. eta vs tors. theta energy: -65.821 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -797.173212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.173212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.952628 (E_RNA) where: Base-Base interactions energy: -496.473 where: short stacking energy: -237.520 Base-Backbone interact. energy: -0.418 local terms energy: -301.062469 where: bonds (distance) C4'-P energy: -57.198 bonds (distance) P-C4' energy: -65.623 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -71.257 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -745.091727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.091727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.798522 (E_RNA) where: Base-Base interactions energy: -486.006 where: short stacking energy: -221.497 Base-Backbone interact. energy: 0.632 local terms energy: -260.424527 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -58.015 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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -667.442509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.442509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.795403 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -201.964 Base-Backbone interact. energy: -0.771 local terms energy: -255.807354 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -41.212 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -713.049743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.049743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.638672 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -203.752 Base-Backbone interact. energy: -1.357 local terms energy: -274.151628 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -66.895 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -53.163 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -618.395400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.395400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.061145 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.685 local terms energy: -228.960019 where: bonds (distance) C4'-P energy: -49.826 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -647.347632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.347632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.524519 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -182.261 Base-Backbone interact. energy: 0.473 local terms energy: -249.783434 where: bonds (distance) C4'-P energy: -62.386 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -557.069946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.069946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.522114 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -164.210 Base-Backbone interact. energy: 0.685 local terms energy: -228.173885 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -41.149 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: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -976.271953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.271953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.509926 (E_RNA) where: Base-Base interactions energy: -646.884 where: short stacking energy: -289.582 Base-Backbone interact. energy: -1.239 local terms energy: -328.386088 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -61.237 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -85.106 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -940.433620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.433620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.064915 (E_RNA) where: Base-Base interactions energy: -613.865 where: short stacking energy: -279.418 Base-Backbone interact. energy: -0.321 local terms energy: -326.878921 where: bonds (distance) C4'-P energy: -61.392 bonds (distance) P-C4' energy: -57.696 flat angles C4'-P-C4' energy: -68.893 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -90.472 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -868.065918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.065918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.587914 (E_RNA) where: Base-Base interactions energy: -588.268 where: short stacking energy: -272.300 Base-Backbone interact. energy: 1.263 local terms energy: -281.582528 where: bonds (distance) C4'-P energy: -53.171 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -60.644 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -77.625 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -766.332318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.332318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.701812 (E_RNA) where: Base-Base interactions energy: -486.930 where: short stacking energy: -239.788 Base-Backbone interact. energy: -0.349 local terms energy: -279.422961 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -65.161 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -742.164524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.164524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.463326 (E_RNA) where: Base-Base interactions energy: -476.468 where: short stacking energy: -232.596 Base-Backbone interact. energy: -2.072 local terms energy: -263.923276 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -56.848 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -693.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.579223 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -215.926 Base-Backbone interact. energy: 0.063 local terms energy: -258.822579 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -46.768 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -716.736116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.736116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.123524 (E_RNA) where: Base-Base interactions energy: -444.267 where: short stacking energy: -193.964 Base-Backbone interact. energy: -1.577 local terms energy: -271.279312 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -636.975012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.975012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.247426 (E_RNA) where: Base-Base interactions energy: -389.516 where: short stacking energy: -179.409 Base-Backbone interact. energy: -1.146 local terms energy: -247.585310 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -43.233 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: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -592.093508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918913 (E_RNA) where: Base-Base interactions energy: -386.434 where: short stacking energy: -172.574 Base-Backbone interact. energy: -1.664 local terms energy: -204.821570 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -589.150615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.150615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.233304 (E_RNA) where: Base-Base interactions energy: -362.010 where: short stacking energy: -155.518 Base-Backbone interact. energy: -1.486 local terms energy: -226.737137 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -57.319 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -27.607 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: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -951.868808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.868808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.078231 (E_RNA) where: Base-Base interactions energy: -619.413 where: short stacking energy: -279.189 Base-Backbone interact. energy: -1.990 local terms energy: -330.674812 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -67.116 flat angles C4'-P-C4' energy: -72.635 flat angles P-C4'-P energy: -43.297 tors. eta vs tors. theta energy: -81.304 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -940.090195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.090195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.861095 (E_RNA) where: Base-Base interactions energy: -625.227 where: short stacking energy: -287.746 Base-Backbone interact. energy: 2.459 local terms energy: -318.093174 where: bonds (distance) C4'-P energy: -62.116 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -44.387 tors. eta vs tors. theta energy: -77.546 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -867.204178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.204178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.358174 (E_RNA) where: Base-Base interactions energy: -575.759 where: short stacking energy: -265.447 Base-Backbone interact. energy: -0.920 local terms energy: -290.679401 where: bonds (distance) C4'-P energy: -63.745 bonds (distance) P-C4' energy: -48.471 flat angles C4'-P-C4' energy: -62.589 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -786.607584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.607584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.146810 (E_RNA) where: Base-Base interactions energy: -478.638 where: short stacking energy: -250.162 Base-Backbone interact. energy: 0.413 local terms energy: -309.922426 where: bonds (distance) C4'-P energy: -55.987 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -49.846 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -740.729198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.729198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.314553 (E_RNA) where: Base-Base interactions energy: -467.526 where: short stacking energy: -224.861 Base-Backbone interact. energy: 3.118 local terms energy: -276.906526 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -46.108 flat angles C4'-P-C4' energy: -64.622 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -68.271 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -705.694973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.694973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.375256 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -209.559 Base-Backbone interact. energy: -1.862 local terms energy: -257.433568 where: bonds (distance) C4'-P energy: -54.585 bonds (distance) P-C4' energy: -62.407 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -718.924647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.924647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.165960 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -207.391 Base-Backbone interact. energy: -0.093 local terms energy: -277.417495 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -67.757 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -62.900 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -658.739127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.739127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.651338 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -206.358 Base-Backbone interact. energy: -1.249 local terms energy: -234.766883 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -59.223 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -574.083947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.910133 (E_RNA) where: Base-Base interactions energy: -353.820 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.726 local terms energy: -220.364057 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -581.544016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.544016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.466744 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -164.652 Base-Backbone interact. energy: 2.960 local terms energy: -220.962054 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -31.386 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -964.480629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.480629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.780592 (E_RNA) where: Base-Base interactions energy: -623.690 where: short stacking energy: -273.857 Base-Backbone interact. energy: -1.532 local terms energy: -339.559130 where: bonds (distance) C4'-P energy: -60.530 bonds (distance) P-C4' energy: -70.962 flat angles C4'-P-C4' energy: -68.654 flat angles P-C4'-P energy: -51.646 tors. eta vs tors. theta energy: -87.768 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -921.876923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.876923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.374675 (E_RNA) where: Base-Base interactions energy: -596.701 where: short stacking energy: -281.206 Base-Backbone interact. energy: -0.294 local terms energy: -325.379397 where: bonds (distance) C4'-P energy: -71.433 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -80.166 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -884.100587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.100587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.787108 (E_RNA) where: Base-Base interactions energy: -575.687 where: short stacking energy: -258.727 Base-Backbone interact. energy: -0.947 local terms energy: -308.152668 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -70.642 flat angles P-C4'-P energy: -42.019 tors. eta vs tors. theta energy: -77.145 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -783.621711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.621711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.773014 (E_RNA) where: Base-Base interactions energy: -492.825 where: short stacking energy: -251.811 Base-Backbone interact. energy: -0.390 local terms energy: -290.557550 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -63.027 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -773.758060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.758060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.147504 (E_RNA) where: Base-Base interactions energy: -492.218 where: short stacking energy: -233.189 Base-Backbone interact. energy: 2.953 local terms energy: -284.882547 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -69.004 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -757.152946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.152946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.529180 (E_RNA) where: Base-Base interactions energy: -476.234 where: short stacking energy: -227.298 Base-Backbone interact. energy: -0.696 local terms energy: -280.599131 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -53.320 flat angles C4'-P-C4' energy: -61.346 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -658.221618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.221618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.446387 (E_RNA) where: Base-Base interactions energy: -403.523 where: short stacking energy: -197.623 Base-Backbone interact. energy: 2.439 local terms energy: -257.362220 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -65.690 flat angles P-C4'-P energy: -40.876 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -647.709215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.709215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.454886 (E_RNA) where: Base-Base interactions energy: -380.372 where: short stacking energy: -173.823 Base-Backbone interact. energy: 1.767 local terms energy: -269.849923 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -569.833073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.833073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406665 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -163.086 Base-Backbone interact. energy: -1.648 local terms energy: -203.029792 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -45.051 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -20.968 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: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -588.175673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.594596 (E_RNA) where: Base-Base interactions energy: -366.326 where: short stacking energy: -158.234 Base-Backbone interact. energy: 5.961 local terms energy: -229.229481 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -41.482 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: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -976.251111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.251111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.566835 (E_RNA) where: Base-Base interactions energy: -637.943 where: short stacking energy: -291.004 Base-Backbone interact. energy: -1.288 local terms energy: -337.335463 where: bonds (distance) C4'-P energy: -65.715 bonds (distance) P-C4' energy: -65.780 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -51.108 tors. eta vs tors. theta energy: -83.708 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -935.281427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.281427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.531815 (E_RNA) where: Base-Base interactions energy: -609.877 where: short stacking energy: -305.607 Base-Backbone interact. energy: -1.379 local terms energy: -324.275612 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -73.901 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -90.849 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -866.050306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.050306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.723737 (E_RNA) where: Base-Base interactions energy: -554.675 where: short stacking energy: -275.677 Base-Backbone interact. energy: -0.970 local terms energy: -311.078211 where: bonds (distance) C4'-P energy: -65.184 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -77.713 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -782.048829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.048829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.369071 (E_RNA) where: Base-Base interactions energy: -491.211 where: short stacking energy: -238.852 Base-Backbone interact. energy: -0.503 local terms energy: -290.655333 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -737.149881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.149881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.751957 (E_RNA) where: Base-Base interactions energy: -471.502 where: short stacking energy: -228.012 Base-Backbone interact. energy: 0.287 local terms energy: -266.536602 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -60.772 flat angles C4'-P-C4' energy: -66.669 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -738.844063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.844063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.121745 (E_RNA) where: Base-Base interactions energy: -463.357 where: short stacking energy: -226.268 Base-Backbone interact. energy: -0.424 local terms energy: -275.340035 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -45.950 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -683.490629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.490629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.391377 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -212.778 Base-Backbone interact. energy: 0.194 local terms energy: -250.911104 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -44.846 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: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -684.771668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.771668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.964088 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -206.563 Base-Backbone interact. energy: -1.143 local terms energy: -243.707068 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -57.449 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -565.063521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.063521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905232 (E_RNA) where: Base-Base interactions energy: -388.386 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.013 local terms energy: -177.506903 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -583.335575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.335575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.044450 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -167.844 Base-Backbone interact. energy: 1.557 local terms energy: -212.907364 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -973.032384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.032384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.747291 (E_RNA) where: Base-Base interactions energy: -634.253 where: short stacking energy: -304.238 Base-Backbone interact. energy: -0.631 local terms energy: -338.863008 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -67.856 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -87.100 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -929.844534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.844534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.032856 (E_RNA) where: Base-Base interactions energy: -599.088 where: short stacking energy: -302.783 Base-Backbone interact. energy: -1.414 local terms energy: -329.531329 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -85.780 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -839.331755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.331755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.519724 (E_RNA) where: Base-Base interactions energy: -522.082 where: short stacking energy: -241.897 Base-Backbone interact. energy: -2.890 local terms energy: -314.548160 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -74.649 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -40.733 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -799.183570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.183570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.748122 (E_RNA) where: Base-Base interactions energy: -500.849 where: short stacking energy: -261.336 Base-Backbone interact. energy: -0.075 local terms energy: -298.823942 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -74.874 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: 47 Temperature: 1.100000 Total energy: -761.012696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.012696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.401218 (E_RNA) where: Base-Base interactions energy: -463.444 where: short stacking energy: -243.336 Base-Backbone interact. energy: -1.047 local terms energy: -296.910495 where: bonds (distance) C4'-P energy: -57.410 bonds (distance) P-C4' energy: -65.234 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -738.298987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.298987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.835507 (E_RNA) where: Base-Base interactions energy: -469.946 where: short stacking energy: -222.600 Base-Backbone interact. energy: 0.679 local terms energy: -269.568105 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -63.084 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -645.858062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.858062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.459298 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -183.759 Base-Backbone interact. energy: 0.998 local terms energy: -241.455929 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -624.526620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.526620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.117559 (E_RNA) where: Base-Base interactions energy: -401.747 where: short stacking energy: -181.466 Base-Backbone interact. energy: -0.771 local terms energy: -222.599960 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -51.035 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -33.513 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -590.218805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.218805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050182 (E_RNA) where: Base-Base interactions energy: -368.815 where: short stacking energy: -157.885 Base-Backbone interact. energy: 1.266 local terms energy: -223.501201 where: bonds (distance) C4'-P energy: -59.950 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -18.702 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -598.258497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.258497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.590610 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -168.336 Base-Backbone interact. energy: 0.447 local terms energy: -210.397127 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -957.426817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.426817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.458373 (E_RNA) where: Base-Base interactions energy: -624.394 where: short stacking energy: -296.403 Base-Backbone interact. energy: -1.232 local terms energy: -331.832252 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -60.309 flat angles C4'-P-C4' energy: -72.085 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -92.088 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -923.638540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.638540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.123586 (E_RNA) where: Base-Base interactions energy: -607.054 where: short stacking energy: -277.140 Base-Backbone interact. energy: 0.024 local terms energy: -317.093116 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -72.813 flat angles C4'-P-C4' energy: -72.110 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -78.225 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -842.517619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.517619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.133980 (E_RNA) where: Base-Base interactions energy: -530.579 where: short stacking energy: -258.801 Base-Backbone interact. energy: -0.712 local terms energy: -311.843032 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -70.259 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -48.717 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -780.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.413785 (E_RNA) where: Base-Base interactions energy: -489.101 where: short stacking energy: -234.815 Base-Backbone interact. energy: 0.352 local terms energy: -291.665673 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -801.184499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.184499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.434073 (E_RNA) where: Base-Base interactions energy: -525.270 where: short stacking energy: -247.991 Base-Backbone interact. energy: 0.489 local terms energy: -276.652998 where: bonds (distance) C4'-P energy: -56.168 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -718.017178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.869868 (E_RNA) where: Base-Base interactions energy: -458.114 where: short stacking energy: -217.026 Base-Backbone interact. energy: -0.460 local terms energy: -260.296365 where: bonds (distance) C4'-P energy: -56.871 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -57.270 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -56.624 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -679.977260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.977260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.356391 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -218.757 Base-Backbone interact. energy: 1.334 local terms energy: -251.591635 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -53.720 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: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -640.292640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.292640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.842839 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -185.971 Base-Backbone interact. energy: -1.196 local terms energy: -239.543402 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -36.707 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -587.425207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.425207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.812361 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -156.859 Base-Backbone interact. energy: -1.377 local terms energy: -221.137132 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -583.923155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.923155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807581 (E_RNA) where: Base-Base interactions energy: -354.775 where: short stacking energy: -147.404 Base-Backbone interact. energy: 3.298 local terms energy: -233.330684 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -960.813305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.813305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.075869 (E_RNA) where: Base-Base interactions energy: -620.248 where: short stacking energy: -292.247 Base-Backbone interact. energy: -2.253 local terms energy: -338.574983 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -68.250 flat angles C4'-P-C4' energy: -67.772 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -936.310960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.310960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.438924 (E_RNA) where: Base-Base interactions energy: -611.184 where: short stacking energy: -306.101 Base-Backbone interact. energy: -1.055 local terms energy: -324.200095 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -881.510330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.510330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.826339 (E_RNA) where: Base-Base interactions energy: -570.480 where: short stacking energy: -274.578 Base-Backbone interact. energy: -0.397 local terms energy: -310.948780 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -831.176764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.176764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.656682 (E_RNA) where: Base-Base interactions energy: -532.446 where: short stacking energy: -266.634 Base-Backbone interact. energy: 0.208 local terms energy: -299.418715 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -66.060 flat angles C4'-P-C4' energy: -59.719 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -73.605 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -728.399916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.399916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.669758 (E_RNA) where: Base-Base interactions energy: -471.552 where: short stacking energy: -234.473 Base-Backbone interact. energy: 0.358 local terms energy: -257.476175 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -714.705250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.705250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.956756 (E_RNA) where: Base-Base interactions energy: -446.605 where: short stacking energy: -199.647 Base-Backbone interact. energy: -0.595 local terms energy: -267.756753 where: bonds (distance) C4'-P energy: -56.494 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -688.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.776968 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -203.159 Base-Backbone interact. energy: -0.446 local terms energy: -260.055909 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -57.040 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -52.181 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -676.068955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.068955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.233488 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -192.534 Base-Backbone interact. energy: 0.784 local terms energy: -267.215027 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -61.974 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -591.999941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963527 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -162.536 Base-Backbone interact. energy: -2.209 local terms energy: -214.067746 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -37.605 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -578.418310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.418310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095946 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -162.329 Base-Backbone interact. energy: -1.204 local terms energy: -213.285423 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -971.255850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.255850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.454404 (E_RNA) where: Base-Base interactions energy: -626.379 where: short stacking energy: -307.044 Base-Backbone interact. energy: -0.873 local terms energy: -344.203138 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -64.774 flat angles C4'-P-C4' energy: -72.166 flat angles P-C4'-P energy: -49.651 tors. eta vs tors. theta energy: -98.391 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -906.312357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.312357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.657759 (E_RNA) where: Base-Base interactions energy: -589.273 where: short stacking energy: -279.678 Base-Backbone interact. energy: -0.623 local terms energy: -316.761852 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -63.970 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -83.402 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -869.946491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.946491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.558899 (E_RNA) where: Base-Base interactions energy: -561.952 where: short stacking energy: -266.183 Base-Backbone interact. energy: -1.866 local terms energy: -306.740633 where: bonds (distance) C4'-P energy: -61.080 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -77.988 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -821.201840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.201840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.528223 (E_RNA) where: Base-Base interactions energy: -519.788 where: short stacking energy: -253.705 Base-Backbone interact. energy: -0.552 local terms energy: -301.189060 where: bonds (distance) C4'-P energy: -59.891 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -77.049 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -767.832396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.832396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.450660 (E_RNA) where: Base-Base interactions energy: -486.873 where: short stacking energy: -222.053 Base-Backbone interact. energy: -1.957 local terms energy: -279.620459 where: bonds (distance) C4'-P energy: -59.357 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -61.630 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -68.475 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -715.067106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.067106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.848181 (E_RNA) where: Base-Base interactions energy: -453.714 where: short stacking energy: -221.611 Base-Backbone interact. energy: -1.446 local terms energy: -260.688254 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -63.273 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -58.319 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: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -656.143032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.143032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.904733 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -198.164 Base-Backbone interact. energy: -1.867 local terms energy: -252.362388 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -49.829 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -40.186 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -637.042136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.042136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.631460 (E_RNA) where: Base-Base interactions energy: -417.239 where: short stacking energy: -196.752 Base-Backbone interact. energy: -1.873 local terms energy: -218.519737 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -598.659548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204298 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -181.186 Base-Backbone interact. energy: -1.392 local terms energy: -224.315805 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -54.357 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -583.183639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632535 (E_RNA) where: Base-Base interactions energy: -368.844 where: short stacking energy: -156.387 Base-Backbone interact. energy: -2.324 local terms energy: -212.464293 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -15.604 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -978.201381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.201381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.643629 (E_RNA) where: Base-Base interactions energy: -642.613 where: short stacking energy: -294.521 Base-Backbone interact. energy: -1.240 local terms energy: -334.790693 where: bonds (distance) C4'-P energy: -64.796 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -50.243 tors. eta vs tors. theta energy: -85.991 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -887.398367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.398367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.720765 (E_RNA) where: Base-Base interactions energy: -573.261 where: short stacking energy: -283.683 Base-Backbone interact. energy: -0.642 local terms energy: -313.818077 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -69.237 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -74.607 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -893.799933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.799933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.072938 (E_RNA) where: Base-Base interactions energy: -567.987 where: short stacking energy: -281.101 Base-Backbone interact. energy: -0.847 local terms energy: -325.238575 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -71.466 flat angles C4'-P-C4' energy: -69.817 flat angles P-C4'-P energy: -47.540 tors. eta vs tors. theta energy: -80.952 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -776.828060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.828060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.956719 (E_RNA) where: Base-Base interactions energy: -500.763 where: short stacking energy: -251.962 Base-Backbone interact. energy: 3.986 local terms energy: -280.180089 where: bonds (distance) C4'-P energy: -61.518 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -788.028744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.028744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.259598 (E_RNA) where: Base-Base interactions energy: -499.663 where: short stacking energy: -234.204 Base-Backbone interact. energy: 0.646 local terms energy: -289.243036 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -65.661 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -724.130370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.130370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.531000 (E_RNA) where: Base-Base interactions energy: -442.870 where: short stacking energy: -229.140 Base-Backbone interact. energy: -0.257 local terms energy: -281.404734 where: bonds (distance) C4'-P energy: -61.418 bonds (distance) P-C4' energy: -64.069 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -43.557 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -631.285634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.284125 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.433 local terms energy: -258.138635 where: bonds (distance) C4'-P energy: -60.613 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -679.143142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.143142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.776787 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -208.189 Base-Backbone interact. energy: -1.895 local terms energy: -261.821414 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -63.566 flat angles C4'-P-C4' energy: -61.098 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -598.937700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.181665 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -152.376 Base-Backbone interact. energy: -1.084 local terms energy: -218.521723 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -553.522117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.522117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.812420 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -139.741 Base-Backbone interact. energy: -1.919 local terms energy: -200.439146 where: bonds (distance) C4'-P energy: -48.073 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -982.153725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.153725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.605066 (E_RNA) where: Base-Base interactions energy: -644.947 where: short stacking energy: -315.207 Base-Backbone interact. energy: 0.121 local terms energy: -337.778695 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -64.549 flat angles P-C4'-P energy: -43.128 tors. eta vs tors. theta energy: -96.605 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -916.249262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.249262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.613727 (E_RNA) where: Base-Base interactions energy: -593.579 where: short stacking energy: -262.650 Base-Backbone interact. energy: -1.145 local terms energy: -321.889683 where: bonds (distance) C4'-P energy: -67.163 bonds (distance) P-C4' energy: -63.880 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -78.992 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -924.339319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.339319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.742499 (E_RNA) where: Base-Base interactions energy: -608.688 where: short stacking energy: -263.861 Base-Backbone interact. energy: -1.254 local terms energy: -314.800338 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -834.203062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.203062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.594575 (E_RNA) where: Base-Base interactions energy: -545.336 where: short stacking energy: -259.726 Base-Backbone interact. energy: -1.121 local terms energy: -288.137642 where: bonds (distance) C4'-P energy: -61.153 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -62.506 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -71.691 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -777.987408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.987408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.173190 (E_RNA) where: Base-Base interactions energy: -489.769 where: short stacking energy: -246.529 Base-Backbone interact. energy: -0.932 local terms energy: -287.471920 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -72.138 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -739.087093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.087093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.361189 (E_RNA) where: Base-Base interactions energy: -477.722 where: short stacking energy: -218.872 Base-Backbone interact. energy: -0.735 local terms energy: -260.904229 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -55.843 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -671.452090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.572127 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -200.735 Base-Backbone interact. energy: -0.851 local terms energy: -237.910298 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -625.155374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.155374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.752834 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -161.717 Base-Backbone interact. energy: 2.042 local terms energy: -249.893407 where: bonds (distance) C4'-P energy: -61.215 bonds (distance) P-C4' energy: -68.680 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -608.074714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.074714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305247 (E_RNA) where: Base-Base interactions energy: -368.981 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.594 local terms energy: -238.729905 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -550.319474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.319474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.280893 (E_RNA) where: Base-Base interactions energy: -345.669 where: short stacking energy: -147.425 Base-Backbone interact. energy: 1.989 local terms energy: -207.600241 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -982.861402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.861402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.012499 (E_RNA) where: Base-Base interactions energy: -645.795 where: short stacking energy: -314.013 Base-Backbone interact. energy: -1.887 local terms energy: -335.329943 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -63.614 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -84.257 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -950.019448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.019448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.136389 (E_RNA) where: Base-Base interactions energy: -622.333 where: short stacking energy: -296.579 Base-Backbone interact. energy: -0.691 local terms energy: -327.111658 where: bonds (distance) C4'-P energy: -67.841 bonds (distance) P-C4' energy: -67.101 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -79.704 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -890.152884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.152884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.616006 (E_RNA) where: Base-Base interactions energy: -580.683 where: short stacking energy: -254.815 Base-Backbone interact. energy: -1.334 local terms energy: -308.599136 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -42.916 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -782.231991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.231991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.016190 (E_RNA) where: Base-Base interactions energy: -510.782 where: short stacking energy: -254.808 Base-Backbone interact. energy: -1.442 local terms energy: -270.792113 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -59.838 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -794.171135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.171135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.866259 (E_RNA) where: Base-Base interactions energy: -513.635 where: short stacking energy: -265.319 Base-Backbone interact. energy: 0.096 local terms energy: -281.326704 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -52.056 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -39.833 tors. eta vs tors. theta energy: -76.482 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: 10 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -708.213078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.213078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.358008 (E_RNA) where: Base-Base interactions energy: -437.355 where: short stacking energy: -204.658 Base-Backbone interact. energy: 0.470 local terms energy: -271.472577 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -63.028 flat angles C4'-P-C4' energy: -58.661 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -689.652518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.652518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.040517 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -211.433 Base-Backbone interact. energy: -0.880 local terms energy: -254.858450 where: bonds (distance) C4'-P energy: -60.085 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -668.785746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.785746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.674448 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -185.738 Base-Backbone interact. energy: -1.354 local terms energy: -243.264786 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -33.936 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -591.832890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.299615 (E_RNA) where: Base-Base interactions energy: -367.261 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.453 local terms energy: -224.585662 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -63.367 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -571.056010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.056010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582954 (E_RNA) where: Base-Base interactions energy: -345.774 where: short stacking energy: -158.646 Base-Backbone interact. energy: 0.285 local terms energy: -226.094567 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -977.265975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.265975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.713048 (E_RNA) where: Base-Base interactions energy: -630.295 where: short stacking energy: -325.961 Base-Backbone interact. energy: -0.980 local terms energy: -346.437880 where: bonds (distance) C4'-P energy: -68.530 bonds (distance) P-C4' energy: -55.412 flat angles C4'-P-C4' energy: -77.030 flat angles P-C4'-P energy: -55.445 tors. eta vs tors. theta energy: -90.021 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -921.970484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.970484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.650427 (E_RNA) where: Base-Base interactions energy: -610.137 where: short stacking energy: -281.387 Base-Backbone interact. energy: -1.181 local terms energy: -311.331872 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -891.381129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.381129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.504831 (E_RNA) where: Base-Base interactions energy: -589.484 where: short stacking energy: -266.737 Base-Backbone interact. energy: -1.207 local terms energy: -300.814234 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -806.741217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.741217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.501270 (E_RNA) where: Base-Base interactions energy: -519.852 where: short stacking energy: -254.108 Base-Backbone interact. energy: -0.063 local terms energy: -287.586361 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -57.220 flat angles C4'-P-C4' energy: -66.285 flat angles P-C4'-P energy: -46.490 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -751.981483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.981483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.814499 (E_RNA) where: Base-Base interactions energy: -472.135 where: short stacking energy: -235.523 Base-Backbone interact. energy: -0.562 local terms energy: -280.117254 where: bonds (distance) C4'-P energy: -63.035 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -68.897 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -59.472 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -736.175821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.175821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.466852 (E_RNA) where: Base-Base interactions energy: -455.763 where: short stacking energy: -233.811 Base-Backbone interact. energy: 0.869 local terms energy: -281.573295 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -691.469476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.469476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.192025 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -193.580 Base-Backbone interact. energy: -0.944 local terms energy: -267.277969 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -64.114 flat angles C4'-P-C4' energy: -57.137 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -696.351922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.351922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.666641 (E_RNA) where: Base-Base interactions energy: -451.510 where: short stacking energy: -209.060 Base-Backbone interact. energy: -1.499 local terms energy: -243.657490 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -52.227 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -592.052116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.052116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.777505 (E_RNA) where: Base-Base interactions energy: -368.816 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.708 local terms energy: -223.253462 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -581.115166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642082 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.890 local terms energy: -219.664993 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -989.418854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.418854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.618925 (E_RNA) where: Base-Base interactions energy: -632.444 where: short stacking energy: -305.295 Base-Backbone interact. energy: -1.654 local terms energy: -355.520574 where: bonds (distance) C4'-P energy: -71.141 bonds (distance) P-C4' energy: -60.752 flat angles C4'-P-C4' energy: -71.151 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -95.471 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -949.906944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.906944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.172948 (E_RNA) where: Base-Base interactions energy: -629.089 where: short stacking energy: -281.719 Base-Backbone interact. energy: -1.119 local terms energy: -319.965574 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -57.622 flat angles C4'-P-C4' energy: -73.189 flat angles P-C4'-P energy: -47.409 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -883.644182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.644182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.850524 (E_RNA) where: Base-Base interactions energy: -583.089 where: short stacking energy: -251.354 Base-Backbone interact. energy: 0.673 local terms energy: -301.434645 where: bonds (distance) C4'-P energy: -60.882 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -69.453 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -823.142157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.142157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.218124 (E_RNA) where: Base-Base interactions energy: -517.300 where: short stacking energy: -250.232 Base-Backbone interact. energy: -0.905 local terms energy: -305.012938 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -67.716 flat angles C4'-P-C4' energy: -63.731 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -73.344 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -767.455933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.455933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.238091 (E_RNA) where: Base-Base interactions energy: -474.205 where: short stacking energy: -233.661 Base-Backbone interact. energy: -0.008 local terms energy: -294.024241 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -66.038 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -713.872961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.872961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.120466 (E_RNA) where: Base-Base interactions energy: -447.069 where: short stacking energy: -202.096 Base-Backbone interact. energy: -0.694 local terms energy: -266.357844 where: bonds (distance) C4'-P energy: -62.084 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -34.459 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -679.696439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.127729 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -199.785 Base-Backbone interact. energy: -0.615 local terms energy: -260.194177 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -50.308 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -690.162722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.162722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.276761 (E_RNA) where: Base-Base interactions energy: -449.903 where: short stacking energy: -214.735 Base-Backbone interact. energy: -0.075 local terms energy: -240.297893 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -602.738678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.738678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.212507 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -177.642 Base-Backbone interact. energy: -2.466 local terms energy: -219.871265 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -62.838 flat angles C4'-P-C4' energy: -45.947 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -563.694148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.694148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.473739 (E_RNA) where: Base-Base interactions energy: -341.642 where: short stacking energy: -138.605 Base-Backbone interact. energy: -0.992 local terms energy: -221.839917 where: bonds (distance) C4'-P energy: -57.660 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -56.724 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -29.290 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -996.163599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.163599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.438603 (E_RNA) where: Base-Base interactions energy: -637.726 where: short stacking energy: -306.523 Base-Backbone interact. energy: 1.259 local terms energy: -359.971904 where: bonds (distance) C4'-P energy: -69.161 bonds (distance) P-C4' energy: -67.164 flat angles C4'-P-C4' energy: -74.764 flat angles P-C4'-P energy: -53.415 tors. eta vs tors. theta energy: -95.468 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -953.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.279013 (E_RNA) where: Base-Base interactions energy: -635.116 where: short stacking energy: -310.851 Base-Backbone interact. energy: -0.137 local terms energy: -319.026408 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -70.796 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -906.630511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.630511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.863933 (E_RNA) where: Base-Base interactions energy: -598.366 where: short stacking energy: -279.777 Base-Backbone interact. energy: -0.012 local terms energy: -308.485794 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -79.764 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -824.295833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.295833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.407545 (E_RNA) where: Base-Base interactions energy: -527.401 where: short stacking energy: -244.407 Base-Backbone interact. energy: -0.686 local terms energy: -296.320579 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -772.197624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.197624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.453087 (E_RNA) where: Base-Base interactions energy: -492.010 where: short stacking energy: -238.374 Base-Backbone interact. energy: -2.591 local terms energy: -277.852358 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -56.779 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -753.383557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.383557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.869418 (E_RNA) where: Base-Base interactions energy: -473.082 where: short stacking energy: -220.620 Base-Backbone interact. energy: -1.123 local terms energy: -279.664193 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -672.971600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.971600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.520567 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -202.676 Base-Backbone interact. energy: -1.042 local terms energy: -254.866940 where: bonds (distance) C4'-P energy: -56.074 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -56.636 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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -649.069783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.069783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.342679 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -200.034 Base-Backbone interact. energy: 0.012 local terms energy: -231.938873 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -54.466 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -579.454483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.454483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698019 (E_RNA) where: Base-Base interactions energy: -363.808 where: short stacking energy: -170.304 Base-Backbone interact. energy: -1.141 local terms energy: -214.749302 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -555.968427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575930 (E_RNA) where: Base-Base interactions energy: -351.829 where: short stacking energy: -161.155 Base-Backbone interact. energy: -1.517 local terms energy: -203.229902 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -37.660 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -991.713201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.713201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.841169 (E_RNA) where: Base-Base interactions energy: -640.807 where: short stacking energy: -305.969 Base-Backbone interact. energy: 2.362 local terms energy: -353.395768 where: bonds (distance) C4'-P energy: -65.425 bonds (distance) P-C4' energy: -67.284 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -59.173 tors. eta vs tors. theta energy: -89.170 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -942.182171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.182171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.455198 (E_RNA) where: Base-Base interactions energy: -640.833 where: short stacking energy: -301.673 Base-Backbone interact. energy: -1.158 local terms energy: -300.463353 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -64.882 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -879.043116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.043116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.185873 (E_RNA) where: Base-Base interactions energy: -572.441 where: short stacking energy: -285.407 Base-Backbone interact. energy: -0.738 local terms energy: -306.007271 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -47.687 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -810.254160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.254160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.598725 (E_RNA) where: Base-Base interactions energy: -509.208 where: short stacking energy: -243.665 Base-Backbone interact. energy: -1.456 local terms energy: -299.934699 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -64.140 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -814.580851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.580851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.704051 (E_RNA) where: Base-Base interactions energy: -506.910 where: short stacking energy: -257.246 Base-Backbone interact. energy: -0.569 local terms energy: -307.224531 where: bonds (distance) C4'-P energy: -57.629 bonds (distance) P-C4' energy: -64.719 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -80.522 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -736.870071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.870071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.104946 (E_RNA) where: Base-Base interactions energy: -475.322 where: short stacking energy: -232.737 Base-Backbone interact. energy: 1.809 local terms energy: -263.592037 where: bonds (distance) C4'-P energy: -58.359 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -46.480 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -670.811119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.811119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.111474 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -201.979 Base-Backbone interact. energy: -0.828 local terms energy: -251.084680 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -696.615072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.499680 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -206.836 Base-Backbone interact. energy: -1.723 local terms energy: -255.286737 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -582.354311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309736 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -169.949 Base-Backbone interact. energy: -1.645 local terms energy: -213.532088 where: bonds (distance) C4'-P energy: -58.169 bonds (distance) P-C4' energy: -53.979 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -553.967176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.106781 (E_RNA) where: Base-Base interactions energy: -360.750 where: short stacking energy: -159.969 Base-Backbone interact. energy: 0.443 local terms energy: -194.800453 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -990.156813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.156813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.246450 (E_RNA) where: Base-Base interactions energy: -651.826 where: short stacking energy: -307.415 Base-Backbone interact. energy: -1.601 local terms energy: -336.819392 where: bonds (distance) C4'-P energy: -64.092 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -87.423 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -922.552584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.552584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.023440 (E_RNA) where: Base-Base interactions energy: -603.852 where: short stacking energy: -283.995 Base-Backbone interact. energy: -0.874 local terms energy: -318.297492 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -73.104 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -83.059 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -841.765064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.765064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.941662 (E_RNA) where: Base-Base interactions energy: -540.721 where: short stacking energy: -254.035 Base-Backbone interact. energy: -1.481 local terms energy: -299.740018 where: bonds (distance) C4'-P energy: -56.410 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -66.739 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -839.574958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.574958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.136450 (E_RNA) where: Base-Base interactions energy: -553.049 where: short stacking energy: -252.212 Base-Backbone interact. energy: -1.005 local terms energy: -286.082249 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -53.140 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -74.908 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: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -808.689191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.459835 (E_RNA) where: Base-Base interactions energy: -510.652 where: short stacking energy: -269.587 Base-Backbone interact. energy: -0.313 local terms energy: -298.495052 where: bonds (distance) C4'-P energy: -61.627 bonds (distance) P-C4' energy: -52.908 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -74.730 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -753.781338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.781338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.321427 (E_RNA) where: Base-Base interactions energy: -467.957 where: short stacking energy: -241.345 Base-Backbone interact. energy: -0.638 local terms energy: -285.726420 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -65.987 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -67.254 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -686.975229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.975229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.523333 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -198.366 Base-Backbone interact. energy: -1.496 local terms energy: -245.111243 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -65.875 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -634.163592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.163592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.835028 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -187.589 Base-Backbone interact. energy: 0.914 local terms energy: -230.843652 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -58.731 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -588.866006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842653 (E_RNA) where: Base-Base interactions energy: -355.515 where: short stacking energy: -168.878 Base-Backbone interact. energy: 0.152 local terms energy: -234.479432 where: bonds (distance) C4'-P energy: -47.155 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -30.256 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: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -568.812873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.812873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979256 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.401 local terms energy: -208.611820 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -980.515156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.515156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.741320 (E_RNA) where: Base-Base interactions energy: -643.228 where: short stacking energy: -315.621 Base-Backbone interact. energy: -1.098 local terms energy: -336.415212 where: bonds (distance) C4'-P energy: -69.986 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -93.005 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -933.386962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.386962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.689939 (E_RNA) where: Base-Base interactions energy: -625.602 where: short stacking energy: -287.783 Base-Backbone interact. energy: -1.316 local terms energy: -306.771881 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -66.751 flat angles C4'-P-C4' energy: -71.267 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -75.202 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -860.878830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.878830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.418623 (E_RNA) where: Base-Base interactions energy: -559.098 where: short stacking energy: -269.836 Base-Backbone interact. energy: -1.213 local terms energy: -301.107910 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -58.416 flat angles P-C4'-P energy: -49.343 tors. eta vs tors. theta energy: -82.134 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -828.455063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.455063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.705456 (E_RNA) where: Base-Base interactions energy: -539.132 where: short stacking energy: -234.219 Base-Backbone interact. energy: -0.645 local terms energy: -288.927987 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -783.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.947274 (E_RNA) where: Base-Base interactions energy: -489.543 where: short stacking energy: -255.837 Base-Backbone interact. energy: -1.712 local terms energy: -292.692678 where: bonds (distance) C4'-P energy: -62.974 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -76.169 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: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -711.101987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.101987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.265041 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -191.236 Base-Backbone interact. energy: 3.383 local terms energy: -284.396517 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -62.263 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -675.030033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.603830 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -191.590 Base-Backbone interact. energy: 0.598 local terms energy: -255.041150 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -55.661 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -614.720785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.720785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.146846 (E_RNA) where: Base-Base interactions energy: -389.237 where: short stacking energy: -169.307 Base-Backbone interact. energy: 5.278 local terms energy: -231.187997 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -62.276 flat angles C4'-P-C4' energy: -56.191 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -552.267160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582216 (E_RNA) where: Base-Base interactions energy: -320.466 where: short stacking energy: -152.159 Base-Backbone interact. energy: 0.403 local terms energy: -233.519683 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -48.885 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -33.377 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: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -522.236795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.236795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283243 (E_RNA) where: Base-Base interactions energy: -308.997 where: short stacking energy: -130.606 Base-Backbone interact. energy: 1.530 local terms energy: -217.816065 where: bonds (distance) C4'-P energy: -51.217 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -23.215 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: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -951.662444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.662444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.903994 (E_RNA) where: Base-Base interactions energy: -612.070 where: short stacking energy: -279.231 Base-Backbone interact. energy: -0.773 local terms energy: -339.060429 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -73.918 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -909.700469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.700469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.907470 (E_RNA) where: Base-Base interactions energy: -592.572 where: short stacking energy: -282.249 Base-Backbone interact. energy: 0.862 local terms energy: -318.198320 where: bonds (distance) C4'-P energy: -66.978 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -849.164141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.164141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.187984 (E_RNA) where: Base-Base interactions energy: -547.277 where: short stacking energy: -250.706 Base-Backbone interact. energy: -2.083 local terms energy: -299.828577 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -66.449 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -846.554253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.554253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.716642 (E_RNA) where: Base-Base interactions energy: -549.244 where: short stacking energy: -230.197 Base-Backbone interact. energy: -1.652 local terms energy: -295.820175 where: bonds (distance) C4'-P energy: -58.965 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -45.725 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -778.720986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.720986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.845472 (E_RNA) where: Base-Base interactions energy: -497.557 where: short stacking energy: -242.255 Base-Backbone interact. energy: -1.889 local terms energy: -279.400017 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -81.425 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -711.568897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.568897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.178348 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -211.145 Base-Backbone interact. energy: 0.268 local terms energy: -264.445773 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -66.917 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -686.004694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.004694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.315876 (E_RNA) where: Base-Base interactions energy: -421.647 where: short stacking energy: -198.048 Base-Backbone interact. energy: -0.569 local terms energy: -264.099826 where: bonds (distance) C4'-P energy: -56.236 bonds (distance) P-C4' energy: -52.441 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -639.526155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.526155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.405793 (E_RNA) where: Base-Base interactions energy: -365.551 where: short stacking energy: -178.521 Base-Backbone interact. energy: 0.364 local terms energy: -275.218424 where: bonds (distance) C4'-P energy: -54.014 bonds (distance) P-C4' energy: -73.673 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -55.764 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -567.313745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120205 (E_RNA) where: Base-Base interactions energy: -352.734 where: short stacking energy: -166.872 Base-Backbone interact. energy: -1.743 local terms energy: -214.643654 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 1.806 (S_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: -550.728223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.728223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.456412 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -142.246 Base-Backbone interact. energy: -1.218 local terms energy: -212.028169 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -55.863 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -933.551302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.551302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.226189 (E_RNA) where: Base-Base interactions energy: -611.885 where: short stacking energy: -281.688 Base-Backbone interact. energy: -0.294 local terms energy: -322.047597 where: bonds (distance) C4'-P energy: -64.554 bonds (distance) P-C4' energy: -56.723 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -81.514 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -942.758258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.758258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.120666 (E_RNA) where: Base-Base interactions energy: -620.570 where: short stacking energy: -284.445 Base-Backbone interact. energy: -1.686 local terms energy: -320.864738 where: bonds (distance) C4'-P energy: -55.511 bonds (distance) P-C4' energy: -56.407 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -82.869 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -857.352685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.352685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.659440 (E_RNA) where: Base-Base interactions energy: -564.619 where: short stacking energy: -268.031 Base-Backbone interact. energy: -1.371 local terms energy: -291.669232 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -65.023 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -848.854938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.854938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.033806 (E_RNA) where: Base-Base interactions energy: -540.615 where: short stacking energy: -247.388 Base-Backbone interact. energy: 1.997 local terms energy: -310.415716 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -64.727 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -48.393 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -780.831370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.831370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.107790 (E_RNA) where: Base-Base interactions energy: -467.141 where: short stacking energy: -232.617 Base-Backbone interact. energy: -1.976 local terms energy: -311.990546 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -69.608 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -733.185461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.185461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.232364 (E_RNA) where: Base-Base interactions energy: -451.693 where: short stacking energy: -225.138 Base-Backbone interact. energy: -0.547 local terms energy: -280.992132 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -66.123 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -709.081989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.081989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.423201 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -210.922 Base-Backbone interact. energy: -0.527 local terms energy: -260.570476 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -644.007682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.007682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.310664 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -183.531 Base-Backbone interact. energy: -0.232 local terms energy: -241.288043 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -594.077506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.505113 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -178.414 Base-Backbone interact. energy: 0.464 local terms energy: -209.040443 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -543.225619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.225619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.823509 (E_RNA) where: Base-Base interactions energy: -340.222 where: short stacking energy: -155.016 Base-Backbone interact. energy: -2.928 local terms energy: -200.673423 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -25.533 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -964.399553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.399553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.418254 (E_RNA) where: Base-Base interactions energy: -640.890 where: short stacking energy: -306.751 Base-Backbone interact. energy: -1.137 local terms energy: -323.391933 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -62.412 flat angles C4'-P-C4' energy: -70.220 flat angles P-C4'-P energy: -45.861 tors. eta vs tors. theta energy: -86.559 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: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -934.477779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.477779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.686758 (E_RNA) where: Base-Base interactions energy: -627.776 where: short stacking energy: -282.893 Base-Backbone interact. energy: 0.622 local terms energy: -307.532641 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -71.889 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -76.965 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -882.499154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.499154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.708949 (E_RNA) where: Base-Base interactions energy: -566.194 where: short stacking energy: -272.296 Base-Backbone interact. energy: -1.999 local terms energy: -314.515900 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -66.887 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -87.332 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -819.103993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.103993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.603269 (E_RNA) where: Base-Base interactions energy: -537.039 where: short stacking energy: -252.066 Base-Backbone interact. energy: -1.258 local terms energy: -281.306216 where: bonds (distance) C4'-P energy: -59.902 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -69.413 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -66.027 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -777.186585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.186585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.872577 (E_RNA) where: Base-Base interactions energy: -501.015 where: short stacking energy: -256.406 Base-Backbone interact. energy: 2.028 local terms energy: -278.885514 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -45.632 tors. eta vs tors. theta energy: -77.559 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -723.912074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.912074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.991632 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -219.502 Base-Backbone interact. energy: -0.593 local terms energy: -277.079599 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -62.067 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -62.528 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -691.804261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.804261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.228523 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -195.589 Base-Backbone interact. energy: -0.960 local terms energy: -261.673468 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -58.874 flat angles P-C4'-P energy: -43.827 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -646.368185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.213769 (E_RNA) where: Base-Base interactions energy: -392.390 where: short stacking energy: -187.189 Base-Backbone interact. energy: 1.628 local terms energy: -256.451308 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -571.725783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101968 (E_RNA) where: Base-Base interactions energy: -348.810 where: short stacking energy: -141.867 Base-Backbone interact. energy: -1.689 local terms energy: -221.603015 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -40.604 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -563.055645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.055645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.832421 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -158.303 Base-Backbone interact. energy: 0.172 local terms energy: -207.034767 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -966.675756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.675756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.447342 (E_RNA) where: Base-Base interactions energy: -642.308 where: short stacking energy: -302.869 Base-Backbone interact. energy: -0.328 local terms energy: -324.811591 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -64.401 flat angles C4'-P-C4' energy: -70.716 flat angles P-C4'-P energy: -44.689 tors. eta vs tors. theta energy: -86.897 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -894.584830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.584830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.934926 (E_RNA) where: Base-Base interactions energy: -574.285 where: short stacking energy: -267.866 Base-Backbone interact. energy: -1.647 local terms energy: -319.003048 where: bonds (distance) C4'-P energy: -60.921 bonds (distance) P-C4' energy: -70.335 flat angles C4'-P-C4' energy: -73.244 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -71.507 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -899.091985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.091985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.425239 (E_RNA) where: Base-Base interactions energy: -583.266 where: short stacking energy: -279.760 Base-Backbone interact. energy: -1.352 local terms energy: -314.807411 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -72.748 flat angles P-C4'-P energy: -45.549 tors. eta vs tors. theta energy: -81.172 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -841.368237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.368237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.165381 (E_RNA) where: Base-Base interactions energy: -534.757 where: short stacking energy: -258.229 Base-Backbone interact. energy: -0.009 local terms energy: -307.399543 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -57.430 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -72.546 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: 63 Temperature: 1.100000 Total energy: -743.912127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.912127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.515740 (E_RNA) where: Base-Base interactions energy: -459.242 where: short stacking energy: -225.422 Base-Backbone interact. energy: -1.236 local terms energy: -284.037328 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -58.334 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -741.349749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.349749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.137417 (E_RNA) where: Base-Base interactions energy: -478.165 where: short stacking energy: -223.404 Base-Backbone interact. energy: -0.339 local terms energy: -263.633039 where: bonds (distance) C4'-P energy: -56.426 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -60.450 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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -674.412947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.412947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.034962 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -196.592 Base-Backbone interact. energy: -0.791 local terms energy: -243.731138 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -51.188 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -649.249411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.249411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.535212 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -200.891 Base-Backbone interact. energy: 0.252 local terms energy: -246.553927 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -46.006 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: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -581.108540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.108540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.369951 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -169.696 Base-Backbone interact. energy: -2.390 local terms energy: -213.891067 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -611.120600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.490329 (E_RNA) where: Base-Base interactions energy: -390.257 where: short stacking energy: -180.657 Base-Backbone interact. energy: 0.452 local terms energy: -221.684490 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -987.697198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.697198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.986366 (E_RNA) where: Base-Base interactions energy: -668.705 where: short stacking energy: -289.365 Base-Backbone interact. energy: -0.926 local terms energy: -318.355381 where: bonds (distance) C4'-P energy: -68.217 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -44.985 tors. eta vs tors. theta energy: -82.730 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -935.314530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.314530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.848236 (E_RNA) where: Base-Base interactions energy: -617.219 where: short stacking energy: -288.566 Base-Backbone interact. energy: -2.277 local terms energy: -316.352729 where: bonds (distance) C4'-P energy: -62.498 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -83.918 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -918.776286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.776286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.744045 (E_RNA) where: Base-Base interactions energy: -602.773 where: short stacking energy: -287.789 Base-Backbone interact. energy: -1.251 local terms energy: -315.720261 where: bonds (distance) C4'-P energy: -53.995 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -85.524 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -837.700586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.700586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.956607 (E_RNA) where: Base-Base interactions energy: -533.259 where: short stacking energy: -282.066 Base-Backbone interact. energy: -1.430 local terms energy: -303.266911 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -64.023 flat angles P-C4'-P energy: -44.654 tors. eta vs tors. theta energy: -74.030 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -764.057652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.057652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.333709 (E_RNA) where: Base-Base interactions energy: -491.651 where: short stacking energy: -231.865 Base-Backbone interact. energy: 0.282 local terms energy: -272.965435 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -752.675066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.675066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.943125 (E_RNA) where: Base-Base interactions energy: -465.766 where: short stacking energy: -217.832 Base-Backbone interact. energy: 1.436 local terms energy: -288.613016 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -41.870 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -705.559929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.559929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.812764 (E_RNA) where: Base-Base interactions energy: -438.572 where: short stacking energy: -204.480 Base-Backbone interact. energy: -1.745 local terms energy: -265.496244 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -54.525 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -644.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.896917 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -198.993 Base-Backbone interact. energy: -0.565 local terms energy: -231.146665 where: bonds (distance) C4'-P energy: -63.644 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -633.008530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.008530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.807802 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -202.015 Base-Backbone interact. energy: -1.097 local terms energy: -231.698254 where: bonds (distance) C4'-P energy: -55.580 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -56.539 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -539.814207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.814207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.224732 (E_RNA) where: Base-Base interactions energy: -334.671 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.819 local terms energy: -205.734378 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -992.137782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.137782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.571560 (E_RNA) where: Base-Base interactions energy: -677.665 where: short stacking energy: -283.058 Base-Backbone interact. energy: -2.396 local terms energy: -312.511072 where: bonds (distance) C4'-P energy: -55.223 bonds (distance) P-C4' energy: -60.257 flat angles C4'-P-C4' energy: -72.790 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -79.169 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -926.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.861376 (E_RNA) where: Base-Base interactions energy: -613.345 where: short stacking energy: -302.623 Base-Backbone interact. energy: -1.108 local terms energy: -312.408288 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -86.852 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -922.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.110183 (E_RNA) where: Base-Base interactions energy: -604.247 where: short stacking energy: -283.787 Base-Backbone interact. energy: -1.594 local terms energy: -317.268907 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -67.439 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -48.355 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -796.044495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.044495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.181417 (E_RNA) where: Base-Base interactions energy: -492.645 where: short stacking energy: -215.241 Base-Backbone interact. energy: -2.535 local terms energy: -301.001233 where: bonds (distance) C4'-P energy: -56.604 bonds (distance) P-C4' energy: -59.934 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -53.919 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -794.792753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.792753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.077565 (E_RNA) where: Base-Base interactions energy: -514.788 where: short stacking energy: -227.170 Base-Backbone interact. energy: -0.590 local terms energy: -279.700125 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -758.484566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.484566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.023851 (E_RNA) where: Base-Base interactions energy: -490.583 where: short stacking energy: -228.193 Base-Backbone interact. energy: -0.536 local terms energy: -267.904500 where: bonds (distance) C4'-P energy: -53.983 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -65.574 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -694.271665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.271665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.823853 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -200.762 Base-Backbone interact. energy: -2.765 local terms energy: -255.170872 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -47.839 flat angles C4'-P-C4' energy: -62.619 flat angles P-C4'-P energy: -46.959 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -644.671456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.671456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.256803 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -181.820 Base-Backbone interact. energy: -0.318 local terms energy: -236.748537 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -60.605 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -596.622167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444237 (E_RNA) where: Base-Base interactions energy: -372.557 where: short stacking energy: -163.666 Base-Backbone interact. energy: -1.332 local terms energy: -223.555251 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -31.891 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: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -552.738698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.738698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909296 (E_RNA) where: Base-Base interactions energy: -340.265 where: short stacking energy: -152.400 Base-Backbone interact. energy: -1.832 local terms energy: -212.811448 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 2.171 (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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -992.312618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.312618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.719276 (E_RNA) where: Base-Base interactions energy: -663.339 where: short stacking energy: -286.004 Base-Backbone interact. energy: -1.397 local terms energy: -327.982914 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -66.017 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -54.011 tors. eta vs tors. theta energy: -83.386 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -919.173041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.173041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.324780 (E_RNA) where: Base-Base interactions energy: -603.737 where: short stacking energy: -278.794 Base-Backbone interact. energy: -0.642 local terms energy: -314.945712 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -73.421 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -896.738120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.738120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.120753 (E_RNA) where: Base-Base interactions energy: -578.036 where: short stacking energy: -263.641 Base-Backbone interact. energy: -0.720 local terms energy: -318.364148 where: bonds (distance) C4'-P energy: -65.099 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -81.945 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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -779.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.686877 (E_RNA) where: Base-Base interactions energy: -491.314 where: short stacking energy: -222.780 Base-Backbone interact. energy: -1.986 local terms energy: -287.386764 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -61.727 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -54.975 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -778.102314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.102314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.198544 (E_RNA) where: Base-Base interactions energy: -508.000 where: short stacking energy: -231.020 Base-Backbone interact. energy: 1.575 local terms energy: -271.773955 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -736.194035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.194035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.820604 (E_RNA) where: Base-Base interactions energy: -456.735 where: short stacking energy: -212.440 Base-Backbone interact. energy: -1.065 local terms energy: -279.020992 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -63.569 flat angles C4'-P-C4' energy: -63.643 flat angles P-C4'-P energy: -43.991 tors. eta vs tors. theta energy: -58.851 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -692.941717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.941717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.809326 (E_RNA) where: Base-Base interactions energy: -457.209 where: short stacking energy: -203.420 Base-Backbone interact. energy: 1.706 local terms energy: -238.306201 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -54.156 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -634.821091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.821091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.382838 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -189.150 Base-Backbone interact. energy: -1.146 local terms energy: -243.475137 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -610.991509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.991509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.332607 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -180.052 Base-Backbone interact. energy: 3.750 local terms energy: -239.734773 where: bonds (distance) C4'-P energy: -51.826 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -43.105 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -589.289802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.289802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851274 (E_RNA) where: Base-Base interactions energy: -355.080 where: short stacking energy: -153.847 Base-Backbone interact. energy: -1.945 local terms energy: -232.826421 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -57.233 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -978.091900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.091900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.435489 (E_RNA) where: Base-Base interactions energy: -636.364 where: short stacking energy: -299.373 Base-Backbone interact. energy: 0.437 local terms energy: -342.509079 where: bonds (distance) C4'-P energy: -70.221 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -73.899 flat angles P-C4'-P energy: -52.557 tors. eta vs tors. theta energy: -80.557 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -931.160751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.160751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.243021 (E_RNA) where: Base-Base interactions energy: -595.466 where: short stacking energy: -290.362 Base-Backbone interact. energy: -1.357 local terms energy: -334.420113 where: bonds (distance) C4'-P energy: -64.789 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -74.468 flat angles P-C4'-P energy: -45.577 tors. eta vs tors. theta energy: -87.850 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -906.133967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.133967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.613673 (E_RNA) where: Base-Base interactions energy: -592.948 where: short stacking energy: -288.688 Base-Backbone interact. energy: -1.418 local terms energy: -312.247934 where: bonds (distance) C4'-P energy: -54.786 bonds (distance) P-C4' energy: -63.942 flat angles C4'-P-C4' energy: -70.582 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -85.703 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -857.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.464318 (E_RNA) where: Base-Base interactions energy: -558.684 where: short stacking energy: -245.284 Base-Backbone interact. energy: -1.951 local terms energy: -297.829246 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -58.178 flat angles P-C4'-P energy: -48.315 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -787.548729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.548729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.000796 (E_RNA) where: Base-Base interactions energy: -505.682 where: short stacking energy: -245.641 Base-Backbone interact. energy: -1.350 local terms energy: -280.968730 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -59.816 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -704.071603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.071603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.121135 (E_RNA) where: Base-Base interactions energy: -454.564 where: short stacking energy: -215.314 Base-Backbone interact. energy: -0.690 local terms energy: -249.867292 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -56.161 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -51.078 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: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -686.996486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.996486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.475665 (E_RNA) where: Base-Base interactions energy: -457.357 where: short stacking energy: -195.703 Base-Backbone interact. energy: 0.244 local terms energy: -230.362021 where: bonds (distance) C4'-P energy: -47.659 bonds (distance) P-C4' energy: -60.652 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -626.072702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.072702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.591826 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -186.358 Base-Backbone interact. energy: -0.956 local terms energy: -224.726816 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -602.587115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.083323 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.819 local terms energy: -242.625106 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -48.418 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -588.486682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.486682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.853435 (E_RNA) where: Base-Base interactions energy: -372.651 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.820 local terms energy: -215.382622 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -36.618 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: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -935.149471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.149471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.643628 (E_RNA) where: Base-Base interactions energy: -611.086 where: short stacking energy: -275.386 Base-Backbone interact. energy: -1.170 local terms energy: -323.387350 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -47.773 tors. eta vs tors. theta energy: -78.469 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -939.772504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.772504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.597470 (E_RNA) where: Base-Base interactions energy: -616.726 where: short stacking energy: -287.197 Base-Backbone interact. energy: 2.188 local terms energy: -326.059630 where: bonds (distance) C4'-P energy: -60.346 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -84.712 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -892.732883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.732883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.927321 (E_RNA) where: Base-Base interactions energy: -583.207 where: short stacking energy: -274.150 Base-Backbone interact. energy: -0.571 local terms energy: -309.149135 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -60.746 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -78.708 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -868.522317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.522317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.895818 (E_RNA) where: Base-Base interactions energy: -547.771 where: short stacking energy: -267.226 Base-Backbone interact. energy: 0.229 local terms energy: -321.354169 where: bonds (distance) C4'-P energy: -62.139 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -49.440 tors. eta vs tors. theta energy: -80.247 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -797.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.295617 (E_RNA) where: Base-Base interactions energy: -497.358 where: short stacking energy: -244.654 Base-Backbone interact. energy: -1.856 local terms energy: -299.081188 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -68.481 flat angles P-C4'-P energy: -40.888 tors. eta vs tors. theta energy: -74.224 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -713.793352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.793352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.254302 (E_RNA) where: Base-Base interactions energy: -449.136 where: short stacking energy: -217.403 Base-Backbone interact. energy: -0.202 local terms energy: -264.915775 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -650.383053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.383053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.987157 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -187.463 Base-Backbone interact. energy: 2.696 local terms energy: -254.364171 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -63.098 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -657.452105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.452105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.849803 (E_RNA) where: Base-Base interactions energy: -414.350 where: short stacking energy: -183.575 Base-Backbone interact. energy: 2.788 local terms energy: -246.287191 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -622.931684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.931684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.643834 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -191.411 Base-Backbone interact. energy: -0.057 local terms energy: -225.194527 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -39.725 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -588.327663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.327663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233939 (E_RNA) where: Base-Base interactions energy: -345.677 where: short stacking energy: -148.348 Base-Backbone interact. energy: 2.044 local terms energy: -245.601183 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -59.792 flat angles C4'-P-C4' energy: -62.530 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -968.866339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.866339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.076197 (E_RNA) where: Base-Base interactions energy: -631.219 where: short stacking energy: -303.092 Base-Backbone interact. energy: 2.974 local terms energy: -340.831514 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -63.051 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -89.554 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -931.815172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.815172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.439988 (E_RNA) where: Base-Base interactions energy: -619.986 where: short stacking energy: -290.967 Base-Backbone interact. energy: -1.702 local terms energy: -310.751939 where: bonds (distance) C4'-P energy: -52.647 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -72.715 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -84.631 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -905.942691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.092321 (E_RNA) where: Base-Base interactions energy: -576.831 where: short stacking energy: -281.176 Base-Backbone interact. energy: -0.944 local terms energy: -328.317937 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -53.144 tors. eta vs tors. theta energy: -83.159 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -865.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.226696 (E_RNA) where: Base-Base interactions energy: -561.546 where: short stacking energy: -259.512 Base-Backbone interact. energy: -1.786 local terms energy: -301.894687 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -64.237 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -75.440 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -787.513619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.513619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.100300 (E_RNA) where: Base-Base interactions energy: -492.089 where: short stacking energy: -232.183 Base-Backbone interact. energy: -0.005 local terms energy: -296.006014 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -62.364 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -72.002 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -698.017487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.017487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.839122 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -213.531 Base-Backbone interact. energy: -0.043 local terms energy: -255.871605 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -59.004 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -51.328 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: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -649.103720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.103720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.357634 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -185.946 Base-Backbone interact. energy: -0.146 local terms energy: -239.992597 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -58.726 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -710.341724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.341724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.346087 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -221.986 Base-Backbone interact. energy: 1.254 local terms energy: -262.650357 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -51.221 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -543.564378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197443 (E_RNA) where: Base-Base interactions energy: -360.200 where: short stacking energy: -161.857 Base-Backbone interact. energy: 0.734 local terms energy: -184.730784 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -26.431 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -557.111759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.111759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191080 (E_RNA) where: Base-Base interactions energy: -339.728 where: short stacking energy: -154.926 Base-Backbone interact. energy: 1.716 local terms energy: -222.178379 where: bonds (distance) C4'-P energy: -61.576 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -52.752 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -959.223593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.223593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.881221 (E_RNA) where: Base-Base interactions energy: -638.915 where: short stacking energy: -287.489 Base-Backbone interact. energy: -2.658 local terms energy: -318.307820 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -68.615 flat angles P-C4'-P energy: -42.004 tors. eta vs tors. theta energy: -81.702 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -940.698273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.698273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.028781 (E_RNA) where: Base-Base interactions energy: -615.072 where: short stacking energy: -300.686 Base-Backbone interact. energy: -0.371 local terms energy: -325.585069 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -59.991 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -89.953 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -923.454320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.454320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.019432 (E_RNA) where: Base-Base interactions energy: -593.376 where: short stacking energy: -280.040 Base-Backbone interact. energy: -1.754 local terms energy: -328.889632 where: bonds (distance) C4'-P energy: -57.900 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -866.143391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.143391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.293864 (E_RNA) where: Base-Base interactions energy: -554.692 where: short stacking energy: -256.350 Base-Backbone interact. energy: -1.379 local terms energy: -310.222578 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -64.401 flat angles P-C4'-P energy: -46.369 tors. eta vs tors. theta energy: -75.818 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: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -748.605430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.605430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.170422 (E_RNA) where: Base-Base interactions energy: -456.401 where: short stacking energy: -215.493 Base-Backbone interact. energy: -0.873 local terms energy: -291.896787 where: bonds (distance) C4'-P energy: -64.190 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -52.139 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -790.362868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.362868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.736922 (E_RNA) where: Base-Base interactions energy: -505.722 where: short stacking energy: -226.656 Base-Backbone interact. energy: -1.745 local terms energy: -283.269207 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -66.371 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -675.428234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.428234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.820985 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -212.519 Base-Backbone interact. energy: -1.511 local terms energy: -233.720887 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -644.161181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.161181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.519858 (E_RNA) where: Base-Base interactions energy: -392.164 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.747 local terms energy: -251.608878 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -579.972697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100540 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -141.159 Base-Backbone interact. energy: -1.578 local terms energy: -223.732495 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -30.483 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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -546.225515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.225515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719177 (E_RNA) where: Base-Base interactions energy: -356.011 where: short stacking energy: -160.689 Base-Backbone interact. energy: 1.169 local terms energy: -191.876769 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -936.712143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.712143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.123870 (E_RNA) where: Base-Base interactions energy: -615.508 where: short stacking energy: -277.820 Base-Backbone interact. energy: -2.221 local terms energy: -319.395225 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -83.783 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -955.625740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.625740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.103450 (E_RNA) where: Base-Base interactions energy: -620.309 where: short stacking energy: -295.066 Base-Backbone interact. energy: -0.854 local terms energy: -334.940418 where: bonds (distance) C4'-P energy: -67.491 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -91.830 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -945.028397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.028397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.460225 (E_RNA) where: Base-Base interactions energy: -633.032 where: short stacking energy: -298.915 Base-Backbone interact. energy: -0.198 local terms energy: -312.229544 where: bonds (distance) C4'-P energy: -54.437 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -76.787 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -840.545977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.545977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.142873 (E_RNA) where: Base-Base interactions energy: -532.857 where: short stacking energy: -247.646 Base-Backbone interact. energy: -0.592 local terms energy: -307.693764 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -61.719 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -49.661 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -755.272670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.272670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.792366 (E_RNA) where: Base-Base interactions energy: -454.800 where: short stacking energy: -227.687 Base-Backbone interact. energy: -0.138 local terms energy: -300.854449 where: bonds (distance) C4'-P energy: -65.886 bonds (distance) P-C4' energy: -63.686 flat angles C4'-P-C4' energy: -55.418 flat angles P-C4'-P energy: -53.171 tors. eta vs tors. theta energy: -62.693 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -765.023389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.023389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.531114 (E_RNA) where: Base-Base interactions energy: -472.359 where: short stacking energy: -215.814 Base-Backbone interact. energy: -0.946 local terms energy: -292.226027 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -71.407 flat angles P-C4'-P energy: -44.388 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -656.846196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.846196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.422707 (E_RNA) where: Base-Base interactions energy: -400.243 where: short stacking energy: -195.209 Base-Backbone interact. energy: 1.008 local terms energy: -258.187725 where: bonds (distance) C4'-P energy: -63.133 bonds (distance) P-C4' energy: -60.426 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -597.223820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.223820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504204 (E_RNA) where: Base-Base interactions energy: -376.119 where: short stacking energy: -185.094 Base-Backbone interact. energy: -0.647 local terms energy: -222.737962 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -50.420 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -41.358 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -630.046100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.046100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.124183 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.981 local terms energy: -241.393387 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -54.794 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -55.559 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -563.155794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447657 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.193 local terms energy: -209.361814 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -55.047 flat angles C4'-P-C4' energy: -44.695 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -988.088318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.088318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.249487 (E_RNA) where: Base-Base interactions energy: -658.279 where: short stacking energy: -300.607 Base-Backbone interact. energy: 2.502 local terms energy: -332.472984 where: bonds (distance) C4'-P energy: -63.145 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -53.304 tors. eta vs tors. theta energy: -89.301 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -902.747879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.765126 (E_RNA) where: Base-Base interactions energy: -594.584 where: short stacking energy: -272.609 Base-Backbone interact. energy: -1.319 local terms energy: -307.862244 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -56.062 flat angles C4'-P-C4' energy: -66.375 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -80.071 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: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -937.152059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.152059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.369247 (E_RNA) where: Base-Base interactions energy: -643.711 where: short stacking energy: -272.366 Base-Backbone interact. energy: 1.563 local terms energy: -295.221568 where: bonds (distance) C4'-P energy: -65.131 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -44.752 tors. eta vs tors. theta energy: -74.914 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -842.808159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.808159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.044620 (E_RNA) where: Base-Base interactions energy: -539.751 where: short stacking energy: -251.027 Base-Backbone interact. energy: -1.893 local terms energy: -301.400661 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -70.040 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -61.872 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -769.407685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.407685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.136317 (E_RNA) where: Base-Base interactions energy: -501.336 where: short stacking energy: -233.862 Base-Backbone interact. energy: -2.080 local terms energy: -266.720406 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -54.862 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -38.951 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -731.833008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.833008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.253454 (E_RNA) where: Base-Base interactions energy: -460.848 where: short stacking energy: -212.369 Base-Backbone interact. energy: -0.333 local terms energy: -271.072417 where: bonds (distance) C4'-P energy: -60.695 bonds (distance) P-C4' energy: -60.042 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -673.257535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.257535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.500946 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -194.820 Base-Backbone interact. energy: -2.065 local terms energy: -264.719881 where: bonds (distance) C4'-P energy: -60.121 bonds (distance) P-C4' energy: -55.891 flat angles C4'-P-C4' energy: -64.209 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -577.825051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.647509 (E_RNA) where: Base-Base interactions energy: -357.269 where: short stacking energy: -175.628 Base-Backbone interact. energy: -0.905 local terms energy: -220.473659 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -52.278 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -35.360 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -600.282432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737502 (E_RNA) where: Base-Base interactions energy: -362.890 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.844 local terms energy: -237.003930 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -545.762952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.762952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350750 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.344 local terms energy: -221.960012 where: bonds (distance) C4'-P energy: -50.784 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -59.216 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -21.460 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -993.788596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.788596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.986641 (E_RNA) where: Base-Base interactions energy: -656.851 where: short stacking energy: -313.433 Base-Backbone interact. energy: -0.323 local terms energy: -336.812766 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -74.909 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -92.214 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -970.653965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.653965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.016319 (E_RNA) where: Base-Base interactions energy: -666.411 where: short stacking energy: -296.354 Base-Backbone interact. energy: -1.648 local terms energy: -302.957673 where: bonds (distance) C4'-P energy: -46.861 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -64.304 flat angles P-C4'-P energy: -42.109 tors. eta vs tors. theta energy: -85.802 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -899.153450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.153450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.548863 (E_RNA) where: Base-Base interactions energy: -596.502 where: short stacking energy: -286.328 Base-Backbone interact. energy: 1.743 local terms energy: -304.790137 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -826.406621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.406621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.171925 (E_RNA) where: Base-Base interactions energy: -518.577 where: short stacking energy: -238.476 Base-Backbone interact. energy: -1.353 local terms energy: -307.242428 where: bonds (distance) C4'-P energy: -60.766 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -65.760 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -785.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.766201 (E_RNA) where: Base-Base interactions energy: -492.955 where: short stacking energy: -235.006 Base-Backbone interact. energy: -0.938 local terms energy: -291.873426 where: bonds (distance) C4'-P energy: -53.738 bonds (distance) P-C4' energy: -64.313 flat angles C4'-P-C4' energy: -66.589 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -63.265 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -729.431672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.431672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.512221 (E_RNA) where: Base-Base interactions energy: -457.269 where: short stacking energy: -213.851 Base-Backbone interact. energy: -1.447 local terms energy: -271.795889 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -65.155 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -673.706770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.706770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.596252 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -194.763 Base-Backbone interact. energy: -1.708 local terms energy: -256.498325 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -53.090 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -46.971 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -598.789434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.789434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.291812 (E_RNA) where: Base-Base interactions energy: -371.570 where: short stacking energy: -170.768 Base-Backbone interact. energy: -1.405 local terms energy: -226.316330 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -579.573474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.573474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.419216 (E_RNA) where: Base-Base interactions energy: -371.248 where: short stacking energy: -154.083 Base-Backbone interact. energy: 1.192 local terms energy: -210.363223 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -16.510 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -522.099375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.099375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.952785 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -149.855 Base-Backbone interact. energy: 0.253 local terms energy: -194.605872 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -29.262 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -997.159426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.159426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.674990 (E_RNA) where: Base-Base interactions energy: -669.602 where: short stacking energy: -312.222 Base-Backbone interact. energy: -0.644 local terms energy: -327.428555 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -87.921 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: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -998.470017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.470017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.849189 (E_RNA) where: Base-Base interactions energy: -669.019 where: short stacking energy: -311.928 Base-Backbone interact. energy: -0.991 local terms energy: -328.839278 where: bonds (distance) C4'-P energy: -56.633 bonds (distance) P-C4' energy: -73.046 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -90.106 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -898.608807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.608807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.459675 (E_RNA) where: Base-Base interactions energy: -578.159 where: short stacking energy: -272.965 Base-Backbone interact. energy: -2.179 local terms energy: -319.121087 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -51.167 tors. eta vs tors. theta energy: -75.450 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: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -812.151933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.151933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.562115 (E_RNA) where: Base-Base interactions energy: -538.073 where: short stacking energy: -254.384 Base-Backbone interact. energy: -1.429 local terms energy: -273.059634 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -45.544 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -780.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.439428 (E_RNA) where: Base-Base interactions energy: -487.525 where: short stacking energy: -224.799 Base-Backbone interact. energy: -2.563 local terms energy: -291.350802 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -61.894 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -69.976 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -688.998814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.998814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.252216 (E_RNA) where: Base-Base interactions energy: -426.778 where: short stacking energy: -214.881 Base-Backbone interact. energy: 0.327 local terms energy: -262.800560 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -47.273 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -688.339045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.339045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.518784 (E_RNA) where: Base-Base interactions energy: -442.246 where: short stacking energy: -207.066 Base-Backbone interact. energy: 0.506 local terms energy: -246.779653 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -57.232 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -606.512917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.817753 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -176.007 Base-Backbone interact. energy: -1.468 local terms energy: -240.615624 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -57.929 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 2.305 (S_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: 74 Temperature: 1.300000 Total energy: -593.359850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.197567 (E_RNA) where: Base-Base interactions energy: -366.631 where: short stacking energy: -159.050 Base-Backbone interact. energy: -1.038 local terms energy: -226.528513 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -39.416 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -510.617390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.617390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.061738 (E_RNA) where: Base-Base interactions energy: -315.214 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.989 local terms energy: -196.858132 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -996.066210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.066210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.601915 (E_RNA) where: Base-Base interactions energy: -656.811 where: short stacking energy: -314.989 Base-Backbone interact. energy: -1.532 local terms energy: -338.258187 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -64.609 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -92.073 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: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -975.692145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.692145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.017388 (E_RNA) where: Base-Base interactions energy: -649.129 where: short stacking energy: -308.904 Base-Backbone interact. energy: 2.505 local terms energy: -329.394315 where: bonds (distance) C4'-P energy: -60.955 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -54.702 tors. eta vs tors. theta energy: -93.863 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -877.366011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.366011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.677806 (E_RNA) where: Base-Base interactions energy: -579.033 where: short stacking energy: -261.350 Base-Backbone interact. energy: -0.424 local terms energy: -298.220894 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -61.574 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -818.612278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.612278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.142437 (E_RNA) where: Base-Base interactions energy: -533.744 where: short stacking energy: -236.570 Base-Backbone interact. energy: -1.519 local terms energy: -283.879550 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -63.362 flat angles C4'-P-C4' energy: -65.653 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -766.563189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.563189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.144172 (E_RNA) where: Base-Base interactions energy: -493.510 where: short stacking energy: -215.897 Base-Backbone interact. energy: -0.975 local terms energy: -272.659920 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -60.079 flat angles P-C4'-P energy: -48.283 tors. eta vs tors. theta energy: -59.643 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -708.925449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.925449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.622605 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -207.200 Base-Backbone interact. energy: 0.695 local terms energy: -279.997760 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -60.391 flat angles C4'-P-C4' energy: -62.564 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -673.724195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.724195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.480742 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -198.651 Base-Backbone interact. energy: -1.298 local terms energy: -265.087100 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -637.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.480179 (E_RNA) where: Base-Base interactions energy: -390.994 where: short stacking energy: -189.978 Base-Backbone interact. energy: -0.999 local terms energy: -246.487090 where: bonds (distance) C4'-P energy: -55.898 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -48.269 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -569.612819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000912 (E_RNA) where: Base-Base interactions energy: -361.060 where: short stacking energy: -146.731 Base-Backbone interact. energy: 2.295 local terms energy: -211.236472 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -501.882947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.882947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.275405 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -132.898 Base-Backbone interact. energy: 1.867 local terms energy: -209.101434 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1001.298109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.298109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.463124 (E_RNA) where: Base-Base interactions energy: -658.156 where: short stacking energy: -322.299 Base-Backbone interact. energy: 0.519 local terms energy: -343.826317 where: bonds (distance) C4'-P energy: -66.574 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -98.540 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -982.522640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.522640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.883497 (E_RNA) where: Base-Base interactions energy: -639.825 where: short stacking energy: -289.335 Base-Backbone interact. energy: -1.313 local terms energy: -341.745760 where: bonds (distance) C4'-P energy: -60.569 bonds (distance) P-C4' energy: -69.992 flat angles C4'-P-C4' energy: -74.386 flat angles P-C4'-P energy: -51.769 tors. eta vs tors. theta energy: -85.029 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -857.124898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.124898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.421340 (E_RNA) where: Base-Base interactions energy: -554.911 where: short stacking energy: -263.473 Base-Backbone interact. energy: -0.437 local terms energy: -302.072988 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -44.964 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -791.580873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.580873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.914574 (E_RNA) where: Base-Base interactions energy: -523.186 where: short stacking energy: -238.690 Base-Backbone interact. energy: 0.749 local terms energy: -269.478055 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -58.131 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -772.331850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.331850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.513776 (E_RNA) where: Base-Base interactions energy: -493.153 where: short stacking energy: -238.430 Base-Backbone interact. energy: -2.039 local terms energy: -277.322054 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -53.809 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -57.054 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -748.523244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.523244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.843221 (E_RNA) where: Base-Base interactions energy: -481.113 where: short stacking energy: -235.849 Base-Backbone interact. energy: -1.461 local terms energy: -266.269378 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -39.236 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -696.305005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.305005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.792833 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -225.405 Base-Backbone interact. energy: 0.164 local terms energy: -259.329132 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -61.860 flat angles P-C4'-P energy: -38.701 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -618.550018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.550018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.778749 (E_RNA) where: Base-Base interactions energy: -388.906 where: short stacking energy: -175.442 Base-Backbone interact. energy: 2.258 local terms energy: -233.130875 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -41.452 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -580.781695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471997 (E_RNA) where: Base-Base interactions energy: -352.389 where: short stacking energy: -151.768 Base-Backbone interact. energy: -1.461 local terms energy: -227.622556 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -534.566832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.566832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.299293 (E_RNA) where: Base-Base interactions energy: -340.626 where: short stacking energy: -154.669 Base-Backbone interact. energy: -1.260 local terms energy: -194.412640 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -51.471 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1006.251284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.251284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.325284 (E_RNA) where: Base-Base interactions energy: -654.706 where: short stacking energy: -322.437 Base-Backbone interact. energy: -2.625 local terms energy: -348.993888 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -68.924 flat angles C4'-P-C4' energy: -68.570 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -98.257 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -974.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.762669 (E_RNA) where: Base-Base interactions energy: -633.517 where: short stacking energy: -305.203 Base-Backbone interact. energy: -2.101 local terms energy: -340.144631 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -74.528 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -93.291 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -810.878714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.878714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.363305 (E_RNA) where: Base-Base interactions energy: -508.819 where: short stacking energy: -248.651 Base-Backbone interact. energy: -0.537 local terms energy: -302.006625 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -70.658 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -809.918920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.918920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.963348 (E_RNA) where: Base-Base interactions energy: -535.304 where: short stacking energy: -252.453 Base-Backbone interact. energy: -0.982 local terms energy: -273.677510 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -67.292 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -781.184187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.184187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.132115 (E_RNA) where: Base-Base interactions energy: -488.942 where: short stacking energy: -252.322 Base-Backbone interact. energy: -1.311 local terms energy: -291.878564 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -77.002 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -715.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.333207 (E_RNA) where: Base-Base interactions energy: -461.116 where: short stacking energy: -228.749 Base-Backbone interact. energy: 3.156 local terms energy: -257.373102 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -54.948 flat angles C4'-P-C4' energy: -69.607 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -709.190777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.190777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.588202 (E_RNA) where: Base-Base interactions energy: -458.782 where: short stacking energy: -212.265 Base-Backbone interact. energy: 1.507 local terms energy: -252.313351 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -55.185 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -590.662333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178424 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.753 local terms energy: -202.295487 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -584.119723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.119723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686195 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.779 local terms energy: -214.227116 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -539.397044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.397044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.865908 (E_RNA) where: Base-Base interactions energy: -325.590 where: short stacking energy: -137.329 Base-Backbone interact. energy: 3.629 local terms energy: -217.905291 where: bonds (distance) C4'-P energy: -60.981 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -21.443 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -995.368147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.368147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.731788 (E_RNA) where: Base-Base interactions energy: -668.375 where: short stacking energy: -313.249 Base-Backbone interact. energy: -0.427 local terms energy: -326.929291 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -71.317 flat angles C4'-P-C4' energy: -67.146 flat angles P-C4'-P energy: -45.336 tors. eta vs tors. theta energy: -84.666 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -972.466079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.466079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.676222 (E_RNA) where: Base-Base interactions energy: -642.022 where: short stacking energy: -289.203 Base-Backbone interact. energy: -1.217 local terms energy: -329.436502 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -86.407 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -834.977999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.977999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.188974 (E_RNA) where: Base-Base interactions energy: -526.030 where: short stacking energy: -264.803 Base-Backbone interact. energy: -0.303 local terms energy: -308.856342 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -54.108 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -810.210276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.210276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.549480 (E_RNA) where: Base-Base interactions energy: -504.790 where: short stacking energy: -268.189 Base-Backbone interact. energy: -0.895 local terms energy: -304.865198 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -783.568356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.568356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.800750 (E_RNA) where: Base-Base interactions energy: -503.419 where: short stacking energy: -238.854 Base-Backbone interact. energy: -0.361 local terms energy: -280.019859 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -60.914 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -726.117280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.117280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.642039 (E_RNA) where: Base-Base interactions energy: -453.188 where: short stacking energy: -219.766 Base-Backbone interact. energy: 2.714 local terms energy: -276.167312 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -715.629337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.629337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.021529 (E_RNA) where: Base-Base interactions energy: -445.196 where: short stacking energy: -214.805 Base-Backbone interact. energy: 0.952 local terms energy: -271.777126 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -47.635 tors. eta vs tors. theta energy: -64.153 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -604.009494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.009494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923894 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -179.548 Base-Backbone interact. energy: -1.274 local terms energy: -224.041584 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -35.660 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -599.602293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.602293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118397 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -175.894 Base-Backbone interact. energy: -0.718 local terms energy: -232.283602 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -60.308 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -527.446788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.876574 (E_RNA) where: Base-Base interactions energy: -317.115 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.229 local terms energy: -210.532678 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1006.245480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.245480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.871669 (E_RNA) where: Base-Base interactions energy: -667.686 where: short stacking energy: -332.576 Base-Backbone interact. energy: -2.435 local terms energy: -336.750234 where: bonds (distance) C4'-P energy: -63.368 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -94.152 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: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1001.161971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.161971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.685310 (E_RNA) where: Base-Base interactions energy: -677.320 where: short stacking energy: -303.931 Base-Backbone interact. energy: -0.821 local terms energy: -323.544723 where: bonds (distance) C4'-P energy: -69.208 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -81.412 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -822.247940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.247940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.605874 (E_RNA) where: Base-Base interactions energy: -533.367 where: short stacking energy: -255.346 Base-Backbone interact. energy: 1.515 local terms energy: -290.753957 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -66.054 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -66.545 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -799.289008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.289008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.563776 (E_RNA) where: Base-Base interactions energy: -524.800 where: short stacking energy: -234.010 Base-Backbone interact. energy: -0.331 local terms energy: -274.433171 where: bonds (distance) C4'-P energy: -61.866 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -51.748 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -750.270063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.270063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512566 (E_RNA) where: Base-Base interactions energy: -481.768 where: short stacking energy: -217.051 Base-Backbone interact. energy: 0.785 local terms energy: -269.529924 where: bonds (distance) C4'-P energy: -53.123 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -732.709019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.709019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.983797 (E_RNA) where: Base-Base interactions energy: -451.216 where: short stacking energy: -215.056 Base-Backbone interact. energy: -0.823 local terms energy: -280.945256 where: bonds (distance) C4'-P energy: -67.646 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -687.537921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.537921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.189797 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -192.334 Base-Backbone interact. energy: -1.490 local terms energy: -250.373599 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -44.962 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -630.151243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.151243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.503962 (E_RNA) where: Base-Base interactions energy: -393.233 where: short stacking energy: -186.208 Base-Backbone interact. energy: -1.553 local terms energy: -235.718524 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -50.551 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -571.552660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.552660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007704 (E_RNA) where: Base-Base interactions energy: -358.248 where: short stacking energy: -168.540 Base-Backbone interact. energy: -1.946 local terms energy: -211.813085 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -595.288857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153006 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -174.070 Base-Backbone interact. energy: -0.400 local terms energy: -230.238947 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -42.106 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: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1001.266135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.266135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.941478 (E_RNA) where: Base-Base interactions energy: -657.900 where: short stacking energy: -326.278 Base-Backbone interact. energy: -1.172 local terms energy: -342.870005 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -65.585 flat angles C4'-P-C4' energy: -74.616 flat angles P-C4'-P energy: -44.963 tors. eta vs tors. theta energy: -93.387 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1001.175228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.175228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.242613 (E_RNA) where: Base-Base interactions energy: -665.885 where: short stacking energy: -307.480 Base-Backbone interact. energy: -2.108 local terms energy: -333.249261 where: bonds (distance) C4'-P energy: -59.310 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -78.013 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -836.849595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.849595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.059048 (E_RNA) where: Base-Base interactions energy: -530.445 where: short stacking energy: -243.061 Base-Backbone interact. energy: -0.366 local terms energy: -306.247973 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -56.463 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -850.201220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.201220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.361100 (E_RNA) where: Base-Base interactions energy: -553.217 where: short stacking energy: -249.337 Base-Backbone interact. energy: 1.325 local terms energy: -298.469068 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -76.466 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -788.936074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.936074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.478908 (E_RNA) where: Base-Base interactions energy: -501.185 where: short stacking energy: -239.433 Base-Backbone interact. energy: -0.639 local terms energy: -287.655625 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -54.847 flat angles C4'-P-C4' energy: -63.418 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -71.278 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -705.346675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.346675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.741588 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -226.550 Base-Backbone interact. energy: -0.670 local terms energy: -261.288112 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -61.528 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -667.936277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.936277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.705309 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -189.914 Base-Backbone interact. energy: 0.749 local terms energy: -251.073629 where: bonds (distance) C4'-P energy: -43.228 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -65.255 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -626.672240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.672240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.089087 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -172.870 Base-Backbone interact. energy: -1.150 local terms energy: -241.818418 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -57.139 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -48.596 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -582.981684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.981684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.076177 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.612 local terms energy: -213.808972 where: bonds (distance) C4'-P energy: -50.541 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -548.310200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.310200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104863 (E_RNA) where: Base-Base interactions energy: -341.978 where: short stacking energy: -143.383 Base-Backbone interact. energy: -1.277 local terms energy: -213.850466 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -32.572 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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -987.609213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.880680 (E_RNA) where: Base-Base interactions energy: -658.693 where: short stacking energy: -324.076 Base-Backbone interact. energy: 2.073 local terms energy: -331.260958 where: bonds (distance) C4'-P energy: -72.951 bonds (distance) P-C4' energy: -48.092 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -52.906 tors. eta vs tors. theta energy: -86.449 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -995.849298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.849298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.565150 (E_RNA) where: Base-Base interactions energy: -675.908 where: short stacking energy: -283.357 Base-Backbone interact. energy: 0.202 local terms energy: -320.858469 where: bonds (distance) C4'-P energy: -62.260 bonds (distance) P-C4' energy: -62.235 flat angles C4'-P-C4' energy: -66.051 flat angles P-C4'-P energy: -48.421 tors. eta vs tors. theta energy: -81.891 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -825.831338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.831338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.108066 (E_RNA) where: Base-Base interactions energy: -532.925 where: short stacking energy: -268.612 Base-Backbone interact. energy: -0.863 local terms energy: -292.320496 where: bonds (distance) C4'-P energy: -56.167 bonds (distance) P-C4' energy: -66.467 flat angles C4'-P-C4' energy: -65.279 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -870.250942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.250942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.603041 (E_RNA) where: Base-Base interactions energy: -587.850 where: short stacking energy: -250.889 Base-Backbone interact. energy: -0.515 local terms energy: -282.238172 where: bonds (distance) C4'-P energy: -53.684 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -73.174 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -72.135 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -767.828760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.828760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.969831 (E_RNA) where: Base-Base interactions energy: -488.051 where: short stacking energy: -227.348 Base-Backbone interact. energy: -2.010 local terms energy: -277.909618 where: bonds (distance) C4'-P energy: -58.628 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -57.464 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -700.137339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.137339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.997714 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -223.587 Base-Backbone interact. energy: -0.736 local terms energy: -260.106210 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -58.375 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -61.111 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: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -682.977292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.977292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.809352 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -183.828 Base-Backbone interact. energy: 1.381 local terms energy: -259.942637 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -67.642 flat angles C4'-P-C4' energy: -53.856 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -575.936134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.936134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136388 (E_RNA) where: Base-Base interactions energy: -354.316 where: short stacking energy: -171.022 Base-Backbone interact. energy: -1.457 local terms energy: -221.362926 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -36.114 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -576.858572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383746 (E_RNA) where: Base-Base interactions energy: -354.756 where: short stacking energy: -162.237 Base-Backbone interact. energy: 0.770 local terms energy: -224.397713 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -51.486 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -33.290 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -558.973630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387160 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -175.112 Base-Backbone interact. energy: -0.751 local terms energy: -187.370933 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1009.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.760876 (E_RNA) where: Base-Base interactions energy: -667.436 where: short stacking energy: -303.010 Base-Backbone interact. energy: -1.386 local terms energy: -340.938647 where: bonds (distance) C4'-P energy: -70.723 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -72.684 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -96.753 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -975.515961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.515961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.776687 (E_RNA) where: Base-Base interactions energy: -629.095 where: short stacking energy: -303.711 Base-Backbone interact. energy: -0.537 local terms energy: -346.145034 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -57.310 tors. eta vs tors. theta energy: -89.661 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -886.040677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.040677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.269579 (E_RNA) where: Base-Base interactions energy: -612.633 where: short stacking energy: -272.517 Base-Backbone interact. energy: 0.755 local terms energy: -274.391252 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -64.762 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -816.869360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.869360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.290338 (E_RNA) where: Base-Base interactions energy: -520.913 where: short stacking energy: -249.107 Base-Backbone interact. energy: -2.309 local terms energy: -294.068517 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -74.491 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -756.394504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.394504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.625309 (E_RNA) where: Base-Base interactions energy: -474.834 where: short stacking energy: -240.923 Base-Backbone interact. energy: -0.244 local terms energy: -281.547175 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -62.408 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -714.052318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.052318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.786942 (E_RNA) where: Base-Base interactions energy: -448.296 where: short stacking energy: -210.301 Base-Backbone interact. energy: -1.887 local terms energy: -264.604556 where: bonds (distance) C4'-P energy: -54.015 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -64.231 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -694.343850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.343850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.575713 (E_RNA) where: Base-Base interactions energy: -457.450 where: short stacking energy: -198.984 Base-Backbone interact. energy: -2.441 local terms energy: -234.684922 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -621.123148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.123148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.158167 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -185.260 Base-Backbone interact. energy: -0.222 local terms energy: -234.681643 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -619.721669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.721669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.250404 (E_RNA) where: Base-Base interactions energy: -398.119 where: short stacking energy: -175.878 Base-Backbone interact. energy: 2.912 local terms energy: -225.043046 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -558.410849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.943014 (E_RNA) where: Base-Base interactions energy: -325.375 where: short stacking energy: -152.374 Base-Backbone interact. energy: 0.283 local terms energy: -233.850360 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -59.926 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1004.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.737230 (E_RNA) where: Base-Base interactions energy: -665.576 where: short stacking energy: -306.922 Base-Backbone interact. energy: -1.151 local terms energy: -338.010421 where: bonds (distance) C4'-P energy: -65.146 bonds (distance) P-C4' energy: -65.270 flat angles C4'-P-C4' energy: -71.732 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -86.844 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -956.491157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.491157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.204240 (E_RNA) where: Base-Base interactions energy: -634.832 where: short stacking energy: -298.212 Base-Backbone interact. energy: -1.191 local terms energy: -321.182012 where: bonds (distance) C4'-P energy: -74.139 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -67.411 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -88.760 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -887.400354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.400354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.828112 (E_RNA) where: Base-Base interactions energy: -580.491 where: short stacking energy: -262.362 Base-Backbone interact. energy: -1.043 local terms energy: -306.294821 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -69.618 flat angles P-C4'-P energy: -43.995 tors. eta vs tors. theta energy: -74.116 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -811.536506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.536506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.895996 (E_RNA) where: Base-Base interactions energy: -513.802 where: short stacking energy: -247.277 Base-Backbone interact. energy: -0.556 local terms energy: -297.538196 where: bonds (distance) C4'-P energy: -59.796 bonds (distance) P-C4' energy: -71.901 flat angles C4'-P-C4' energy: -58.244 flat angles P-C4'-P energy: -40.810 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -739.226281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.226281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.489849 (E_RNA) where: Base-Base interactions energy: -477.710 where: short stacking energy: -228.127 Base-Backbone interact. energy: -0.366 local terms energy: -261.413383 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -54.995 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -729.818513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.818513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.049640 (E_RNA) where: Base-Base interactions energy: -449.258 where: short stacking energy: -210.865 Base-Backbone interact. energy: -0.641 local terms energy: -280.150164 where: bonds (distance) C4'-P energy: -55.356 bonds (distance) P-C4' energy: -67.563 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -706.491043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.491043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.058873 (E_RNA) where: Base-Base interactions energy: -442.429 where: short stacking energy: -224.728 Base-Backbone interact. energy: -0.592 local terms energy: -264.037762 where: bonds (distance) C4'-P energy: -56.520 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -623.176643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.176643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.721335 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -165.246 Base-Backbone interact. energy: -3.830 local terms energy: -243.901904 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -598.489535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.489535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.845615 (E_RNA) where: Base-Base interactions energy: -370.159 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.753 local terms energy: -227.933424 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -541.382102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.382102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138505 (E_RNA) where: Base-Base interactions energy: -352.015 where: short stacking energy: -156.569 Base-Backbone interact. energy: -1.842 local terms energy: -188.281805 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1015.277586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.277586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.814219 (E_RNA) where: Base-Base interactions energy: -689.519 where: short stacking energy: -321.359 Base-Backbone interact. energy: 0.860 local terms energy: -327.155089 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -48.741 tors. eta vs tors. theta energy: -84.772 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -967.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.684707 (E_RNA) where: Base-Base interactions energy: -643.906 where: short stacking energy: -289.569 Base-Backbone interact. energy: 0.116 local terms energy: -323.894345 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -43.068 tors. eta vs tors. theta energy: -89.436 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -905.769627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.769627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.046335 (E_RNA) where: Base-Base interactions energy: -598.951 where: short stacking energy: -285.597 Base-Backbone interact. energy: -0.885 local terms energy: -306.210590 where: bonds (distance) C4'-P energy: -53.710 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -50.531 tors. eta vs tors. theta energy: -78.081 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -799.663611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.663611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.987734 (E_RNA) where: Base-Base interactions energy: -523.198 where: short stacking energy: -231.121 Base-Backbone interact. energy: -1.089 local terms energy: -275.700120 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -754.910562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.910562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.553992 (E_RNA) where: Base-Base interactions energy: -481.918 where: short stacking energy: -218.066 Base-Backbone interact. energy: -1.606 local terms energy: -272.029861 where: bonds (distance) C4'-P energy: -59.762 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -63.702 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: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -724.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.625032 (E_RNA) where: Base-Base interactions energy: -446.615 where: short stacking energy: -200.662 Base-Backbone interact. energy: -0.550 local terms energy: -277.459995 where: bonds (distance) C4'-P energy: -55.932 bonds (distance) P-C4' energy: -57.291 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -693.969681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.969681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.634044 (E_RNA) where: Base-Base interactions energy: -420.764 where: short stacking energy: -189.626 Base-Backbone interact. energy: 6.114 local terms energy: -279.983675 where: bonds (distance) C4'-P energy: -65.361 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -63.946 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -53.722 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: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -665.569801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.569801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.299203 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -199.740 Base-Backbone interact. energy: -0.139 local terms energy: -243.766305 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -58.790 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -587.923687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070752 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -170.376 Base-Backbone interact. energy: 0.793 local terms energy: -211.165902 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -553.778390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885303 (E_RNA) where: Base-Base interactions energy: -352.113 where: short stacking energy: -155.614 Base-Backbone interact. energy: -1.119 local terms energy: -200.653249 where: bonds (distance) C4'-P energy: -47.090 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1030.605120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.605120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.738784 (E_RNA) where: Base-Base interactions energy: -676.334 where: short stacking energy: -310.383 Base-Backbone interact. energy: 1.881 local terms energy: -356.285934 where: bonds (distance) C4'-P energy: -66.730 bonds (distance) P-C4' energy: -64.079 flat angles C4'-P-C4' energy: -79.295 flat angles P-C4'-P energy: -58.362 tors. eta vs tors. theta energy: -87.821 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -977.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.806986 (E_RNA) where: Base-Base interactions energy: -661.415 where: short stacking energy: -306.629 Base-Backbone interact. energy: -0.808 local terms energy: -315.584667 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -56.615 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -39.536 tors. eta vs tors. theta energy: -88.924 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -877.280190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.280190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.573188 (E_RNA) where: Base-Base interactions energy: -581.609 where: short stacking energy: -280.736 Base-Backbone interact. energy: -0.411 local terms energy: -295.552854 where: bonds (distance) C4'-P energy: -52.528 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -75.381 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -77.295 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -823.526110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.526110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.317940 (E_RNA) where: Base-Base interactions energy: -527.089 where: short stacking energy: -263.771 Base-Backbone interact. energy: -0.632 local terms energy: -296.596412 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -79.953 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -781.191130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.191130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.553847 (E_RNA) where: Base-Base interactions energy: -506.227 where: short stacking energy: -229.328 Base-Backbone interact. energy: -1.535 local terms energy: -273.791706 where: bonds (distance) C4'-P energy: -52.897 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -57.013 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -73.322 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -753.088553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.088553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.136824 (E_RNA) where: Base-Base interactions energy: -458.358 where: short stacking energy: -219.235 Base-Backbone interact. energy: -1.439 local terms energy: -294.339743 where: bonds (distance) C4'-P energy: -57.596 bonds (distance) P-C4' energy: -57.545 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -65.454 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -673.561036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.561036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.731543 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -207.071 Base-Backbone interact. energy: -1.087 local terms energy: -243.710095 where: bonds (distance) C4'-P energy: -49.656 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -623.765126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.765126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.239039 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -176.461 Base-Backbone interact. energy: -1.097 local terms energy: -241.413019 where: bonds (distance) C4'-P energy: -64.356 bonds (distance) P-C4' energy: -58.943 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -620.433336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.433336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.000383 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -169.661 Base-Backbone interact. energy: 2.496 local terms energy: -224.447329 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -568.324591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076063 (E_RNA) where: Base-Base interactions energy: -354.771 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.514 local terms energy: -213.790941 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -27.896 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -991.696404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.696404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.822863 (E_RNA) where: Base-Base interactions energy: -669.928 where: short stacking energy: -312.081 Base-Backbone interact. energy: 0.966 local terms energy: -322.861195 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -69.037 flat angles C4'-P-C4' energy: -65.433 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -92.436 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -979.442946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.442946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.944376 (E_RNA) where: Base-Base interactions energy: -658.466 where: short stacking energy: -284.245 Base-Backbone interact. energy: 0.483 local terms energy: -321.961674 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -72.569 flat angles P-C4'-P energy: -42.993 tors. eta vs tors. theta energy: -84.374 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -835.682251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.682251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.856553 (E_RNA) where: Base-Base interactions energy: -524.964 where: short stacking energy: -237.653 Base-Backbone interact. energy: -1.163 local terms energy: -309.729554 where: bonds (distance) C4'-P energy: -60.713 bonds (distance) P-C4' energy: -64.461 flat angles C4'-P-C4' energy: -70.044 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -835.276740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.276740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.418421 (E_RNA) where: Base-Base interactions energy: -547.520 where: short stacking energy: -242.232 Base-Backbone interact. energy: -2.131 local terms energy: -285.768076 where: bonds (distance) C4'-P energy: -61.002 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -800.568927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.568927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.793996 (E_RNA) where: Base-Base interactions energy: -517.095 where: short stacking energy: -261.155 Base-Backbone interact. energy: -1.228 local terms energy: -282.470845 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -719.380152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.380152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.450252 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -189.657 Base-Backbone interact. energy: -0.218 local terms energy: -278.615817 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -684.173750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.173750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.634287 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -197.641 Base-Backbone interact. energy: 1.428 local terms energy: -260.831425 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -55.208 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -660.318654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.318654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.685482 (E_RNA) where: Base-Base interactions energy: -423.269 where: short stacking energy: -176.202 Base-Backbone interact. energy: -2.201 local terms energy: -236.215762 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -47.692 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -580.826324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965478 (E_RNA) where: Base-Base interactions energy: -359.275 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.503 local terms energy: -222.186900 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -27.534 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: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -563.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.078091 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -162.638 Base-Backbone interact. energy: -2.618 local terms energy: -224.168532 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -28.407 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1005.418897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.418897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.854239 (E_RNA) where: Base-Base interactions energy: -668.711 where: short stacking energy: -305.145 Base-Backbone interact. energy: -0.831 local terms energy: -336.311934 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -74.404 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -94.916 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: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1010.642913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.642913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.766691 (E_RNA) where: Base-Base interactions energy: -669.095 where: short stacking energy: -306.761 Base-Backbone interact. energy: -1.798 local terms energy: -339.873712 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -71.189 flat angles C4'-P-C4' energy: -77.172 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -89.927 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -808.685458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.685458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.936193 (E_RNA) where: Base-Base interactions energy: -514.623 where: short stacking energy: -242.863 Base-Backbone interact. energy: -1.936 local terms energy: -292.377161 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -67.401 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -843.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.057335 (E_RNA) where: Base-Base interactions energy: -542.843 where: short stacking energy: -244.295 Base-Backbone interact. energy: -1.894 local terms energy: -299.320195 where: bonds (distance) C4'-P energy: -66.381 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -58.808 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -768.164157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.164157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.073518 (E_RNA) where: Base-Base interactions energy: -470.626 where: short stacking energy: -223.543 Base-Backbone interact. energy: -1.150 local terms energy: -297.296693 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -70.397 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -61.684 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: 87 Temperature: 1.150000 Total energy: -710.732561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.732561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.071085 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -212.531 Base-Backbone interact. energy: -0.744 local terms energy: -271.448787 where: bonds (distance) C4'-P energy: -53.420 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -38.381 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -663.880037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.880037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.673595 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -183.532 Base-Backbone interact. energy: 1.279 local terms energy: -245.218791 where: bonds (distance) C4'-P energy: -61.399 bonds (distance) P-C4' energy: -51.586 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -630.545733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.545733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.150416 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -190.472 Base-Backbone interact. energy: -1.245 local terms energy: -232.816241 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -54.217 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -606.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687535 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -170.112 Base-Backbone interact. energy: 4.698 local terms energy: -228.337021 where: bonds (distance) C4'-P energy: -59.870 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -525.747588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.747588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231789 (E_RNA) where: Base-Base interactions energy: -325.537 where: short stacking energy: -149.398 Base-Backbone interact. energy: -3.071 local terms energy: -197.623364 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -20.370 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: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1030.772637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.772637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.133931 (E_RNA) where: Base-Base interactions energy: -667.177 where: short stacking energy: -314.787 Base-Backbone interact. energy: -1.252 local terms energy: -362.704636 where: bonds (distance) C4'-P energy: -70.908 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -101.991 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -985.023493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.023493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.311236 (E_RNA) where: Base-Base interactions energy: -663.248 where: short stacking energy: -294.524 Base-Backbone interact. energy: 0.053 local terms energy: -322.116819 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -69.259 flat angles C4'-P-C4' energy: -69.305 flat angles P-C4'-P energy: -53.724 tors. eta vs tors. theta energy: -76.724 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -891.839251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.839251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.913385 (E_RNA) where: Base-Base interactions energy: -575.550 where: short stacking energy: -267.197 Base-Backbone interact. energy: -1.194 local terms energy: -315.169767 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -61.403 flat angles C4'-P-C4' energy: -67.438 flat angles P-C4'-P energy: -47.206 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -793.088740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.088740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.581140 (E_RNA) where: Base-Base interactions energy: -509.541 where: short stacking energy: -255.000 Base-Backbone interact. energy: -0.710 local terms energy: -283.329759 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -804.827896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.827896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.230106 (E_RNA) where: Base-Base interactions energy: -493.071 where: short stacking energy: -227.081 Base-Backbone interact. energy: 1.281 local terms energy: -313.440239 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -66.988 flat angles P-C4'-P energy: -54.159 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -733.711793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.711793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.125083 (E_RNA) where: Base-Base interactions energy: -451.970 where: short stacking energy: -221.367 Base-Backbone interact. energy: -0.542 local terms energy: -281.612327 where: bonds (distance) C4'-P energy: -57.549 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -52.779 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -64.610 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -684.869770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.869770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.099273 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -206.998 Base-Backbone interact. energy: -1.338 local terms energy: -245.864875 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -67.415 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -55.711 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -597.055524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.055524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793817 (E_RNA) where: Base-Base interactions energy: -368.503 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.903 local terms energy: -229.387588 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -607.241824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.753362 (E_RNA) where: Base-Base interactions energy: -375.438 where: short stacking energy: -164.415 Base-Backbone interact. energy: 0.192 local terms energy: -232.507558 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -55.593 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -537.872103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.872103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.390346 (E_RNA) where: Base-Base interactions energy: -341.699 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.798 local terms energy: -195.893090 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1017.416408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.416408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.832454 (E_RNA) where: Base-Base interactions energy: -686.679 where: short stacking energy: -313.083 Base-Backbone interact. energy: -1.203 local terms energy: -329.950907 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -46.871 tors. eta vs tors. theta energy: -99.969 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -989.561596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.561596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.877135 (E_RNA) where: Base-Base interactions energy: -654.623 where: short stacking energy: -293.260 Base-Backbone interact. energy: -0.687 local terms energy: -335.567009 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -74.262 flat angles P-C4'-P energy: -57.178 tors. eta vs tors. theta energy: -83.500 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -901.570261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.570261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.737882 (E_RNA) where: Base-Base interactions energy: -586.045 where: short stacking energy: -270.515 Base-Backbone interact. energy: -1.809 local terms energy: -313.884285 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -59.787 flat angles C4'-P-C4' energy: -72.853 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -790.643072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.643072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.047879 (E_RNA) where: Base-Base interactions energy: -505.654 where: short stacking energy: -239.856 Base-Backbone interact. energy: -0.216 local terms energy: -285.178774 where: bonds (distance) C4'-P energy: -60.933 bonds (distance) P-C4' energy: -63.988 flat angles C4'-P-C4' energy: -62.314 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -62.530 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -785.801882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.801882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.922763 (E_RNA) where: Base-Base interactions energy: -503.359 where: short stacking energy: -241.546 Base-Backbone interact. energy: -1.137 local terms energy: -281.426547 where: bonds (distance) C4'-P energy: -54.772 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -44.477 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -733.001377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.001377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.217274 (E_RNA) where: Base-Base interactions energy: -469.920 where: short stacking energy: -215.819 Base-Backbone interact. energy: -0.531 local terms energy: -262.766912 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -37.961 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -646.926627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.926627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.589239 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -180.422 Base-Backbone interact. energy: -0.270 local terms energy: -241.063402 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -603.832753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.832753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096094 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -184.678 Base-Backbone interact. energy: 1.039 local terms energy: -222.643833 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -59.768 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -23.406 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: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -570.338952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513893 (E_RNA) where: Base-Base interactions energy: -349.827 where: short stacking energy: -150.267 Base-Backbone interact. energy: 4.557 local terms energy: -225.243649 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -54.211 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -563.094353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.094353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505908 (E_RNA) where: Base-Base interactions energy: -355.289 where: short stacking energy: -161.095 Base-Backbone interact. energy: 0.052 local terms energy: -208.268879 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -27.154 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: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1016.526310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.526310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.118320 (E_RNA) where: Base-Base interactions energy: -685.970 where: short stacking energy: -307.519 Base-Backbone interact. energy: -0.831 local terms energy: -330.317641 where: bonds (distance) C4'-P energy: -65.947 bonds (distance) P-C4' energy: -67.064 flat angles C4'-P-C4' energy: -72.943 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -79.799 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -984.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.910901 (E_RNA) where: Base-Base interactions energy: -657.467 where: short stacking energy: -306.440 Base-Backbone interact. energy: -1.611 local terms energy: -325.832836 where: bonds (distance) C4'-P energy: -57.548 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -75.730 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -90.644 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -901.743349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.743349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.200629 (E_RNA) where: Base-Base interactions energy: -587.472 where: short stacking energy: -291.161 Base-Backbone interact. energy: -0.984 local terms energy: -313.744620 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -64.531 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -86.209 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -799.097561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.097561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.370196 (E_RNA) where: Base-Base interactions energy: -504.133 where: short stacking energy: -255.911 Base-Backbone interact. energy: -0.665 local terms energy: -294.572139 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -804.623999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.623999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.011190 (E_RNA) where: Base-Base interactions energy: -521.106 where: short stacking energy: -260.392 Base-Backbone interact. energy: -2.423 local terms energy: -281.481998 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -72.271 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -730.102272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.102272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.388128 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -210.065 Base-Backbone interact. energy: -0.772 local terms energy: -287.611403 where: bonds (distance) C4'-P energy: -57.672 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -63.678 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -677.577603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.577603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.899670 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -207.124 Base-Backbone interact. energy: -1.115 local terms energy: -257.015520 where: bonds (distance) C4'-P energy: -61.682 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -593.976511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.410767 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -166.111 Base-Backbone interact. energy: 1.349 local terms energy: -234.136472 where: bonds (distance) C4'-P energy: -53.807 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -597.436679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600987 (E_RNA) where: Base-Base interactions energy: -356.688 where: short stacking energy: -167.058 Base-Backbone interact. energy: 0.757 local terms energy: -241.670332 where: bonds (distance) C4'-P energy: -58.980 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -526.909785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.909785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.580182 (E_RNA) where: Base-Base interactions energy: -310.449 where: short stacking energy: -128.657 Base-Backbone interact. energy: -0.992 local terms energy: -216.139239 where: bonds (distance) C4'-P energy: -54.424 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -24.880 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: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1009.139123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.139123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.958054 (E_RNA) where: Base-Base interactions energy: -686.723 where: short stacking energy: -306.893 Base-Backbone interact. energy: 1.125 local terms energy: -324.359276 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -69.359 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -87.771 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -969.514636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.514636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.824519 (E_RNA) where: Base-Base interactions energy: -640.185 where: short stacking energy: -303.169 Base-Backbone interact. energy: -0.667 local terms energy: -328.973023 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -71.830 flat angles P-C4'-P energy: -45.903 tors. eta vs tors. theta energy: -94.767 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -904.646583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.646583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.154982 (E_RNA) where: Base-Base interactions energy: -598.216 where: short stacking energy: -299.523 Base-Backbone interact. energy: -0.359 local terms energy: -306.580409 where: bonds (distance) C4'-P energy: -57.095 bonds (distance) P-C4' energy: -61.285 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -808.873733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.873733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.070634 (E_RNA) where: Base-Base interactions energy: -505.261 where: short stacking energy: -239.698 Base-Backbone interact. energy: -2.092 local terms energy: -301.717592 where: bonds (distance) C4'-P energy: -59.265 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -52.563 tors. eta vs tors. theta energy: -74.906 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -765.249714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.249714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.877778 (E_RNA) where: Base-Base interactions energy: -480.581 where: short stacking energy: -206.607 Base-Backbone interact. energy: -1.069 local terms energy: -284.228343 where: bonds (distance) C4'-P energy: -60.087 bonds (distance) P-C4' energy: -66.095 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -691.613786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.613786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.839726 (E_RNA) where: Base-Base interactions energy: -429.723 where: short stacking energy: -200.737 Base-Backbone interact. energy: -0.776 local terms energy: -261.340663 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -648.782787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.782787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.887432 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -201.705 Base-Backbone interact. energy: -0.108 local terms energy: -227.160629 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -596.553446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.553446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045427 (E_RNA) where: Base-Base interactions energy: -378.501 where: short stacking energy: -160.863 Base-Backbone interact. energy: -1.527 local terms energy: -217.017481 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -55.109 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -587.656740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.790055 (E_RNA) where: Base-Base interactions energy: -348.735 where: short stacking energy: -151.783 Base-Backbone interact. energy: 1.723 local terms energy: -240.778213 where: bonds (distance) C4'-P energy: -68.494 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -583.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662801 (E_RNA) where: Base-Base interactions energy: -372.267 where: short stacking energy: -160.530 Base-Backbone interact. energy: 2.319 local terms energy: -213.714075 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -65.530 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1019.573325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.573325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.738155 (E_RNA) where: Base-Base interactions energy: -691.348 where: short stacking energy: -305.060 Base-Backbone interact. energy: -1.176 local terms energy: -327.214548 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -957.031118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.031118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.461260 (E_RNA) where: Base-Base interactions energy: -626.901 where: short stacking energy: -288.449 Base-Backbone interact. energy: -1.007 local terms energy: -329.553075 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -87.565 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -891.723579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.723579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.455398 (E_RNA) where: Base-Base interactions energy: -594.664 where: short stacking energy: -288.714 Base-Backbone interact. energy: -1.170 local terms energy: -296.622077 where: bonds (distance) C4'-P energy: -53.317 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -78.221 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: 92 Temperature: 1.050000 Total energy: -792.022243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.022243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.711863 (E_RNA) where: Base-Base interactions energy: -507.323 where: short stacking energy: -215.281 Base-Backbone interact. energy: -0.196 local terms energy: -285.192399 where: bonds (distance) C4'-P energy: -62.681 bonds (distance) P-C4' energy: -62.073 flat angles C4'-P-C4' energy: -62.011 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -62.594 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: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -740.784434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.784434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.301934 (E_RNA) where: Base-Base interactions energy: -453.470 where: short stacking energy: -225.104 Base-Backbone interact. energy: -0.763 local terms energy: -287.068342 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -746.519871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.519871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.748252 (E_RNA) where: Base-Base interactions energy: -465.093 where: short stacking energy: -224.243 Base-Backbone interact. energy: -0.570 local terms energy: -281.085530 where: bonds (distance) C4'-P energy: -61.607 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -652.702149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.702149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.479331 (E_RNA) where: Base-Base interactions energy: -402.810 where: short stacking energy: -176.581 Base-Backbone interact. energy: 0.910 local terms energy: -251.579501 where: bonds (distance) C4'-P energy: -54.460 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -594.635390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010368 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -158.493 Base-Backbone interact. energy: 0.188 local terms energy: -226.534303 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -58.371 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -593.014955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.014955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.707914 (E_RNA) where: Base-Base interactions energy: -379.632 where: short stacking energy: -178.027 Base-Backbone interact. energy: -0.731 local terms energy: -213.344571 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -579.165257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.165257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675817 (E_RNA) where: Base-Base interactions energy: -384.623 where: short stacking energy: -187.534 Base-Backbone interact. energy: -0.036 local terms energy: -195.016521 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -49.785 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: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -995.097389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.097389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.302734 (E_RNA) where: Base-Base interactions energy: -667.988 where: short stacking energy: -301.675 Base-Backbone interact. energy: -0.936 local terms energy: -326.378835 where: bonds (distance) C4'-P energy: -61.263 bonds (distance) P-C4' energy: -65.496 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -77.467 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -962.358369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.358369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.848531 (E_RNA) where: Base-Base interactions energy: -629.288 where: short stacking energy: -298.816 Base-Backbone interact. energy: -1.284 local terms energy: -332.276615 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -75.373 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -88.653 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -897.948700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.948700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.185774 (E_RNA) where: Base-Base interactions energy: -591.274 where: short stacking energy: -265.621 Base-Backbone interact. energy: -2.226 local terms energy: -304.685526 where: bonds (distance) C4'-P energy: -61.370 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -802.709414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.709414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.279299 (E_RNA) where: Base-Base interactions energy: -511.972 where: short stacking energy: -256.598 Base-Backbone interact. energy: -0.584 local terms energy: -290.723767 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -77.530 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -69.618 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -766.948768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.948768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.674117 (E_RNA) where: Base-Base interactions energy: -465.528 where: short stacking energy: -206.528 Base-Backbone interact. energy: -2.853 local terms energy: -299.292646 where: bonds (distance) C4'-P energy: -63.621 bonds (distance) P-C4' energy: -67.887 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -43.150 tors. eta vs tors. theta energy: -58.404 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -676.035273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.035273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.305006 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -197.010 Base-Backbone interact. energy: -0.008 local terms energy: -264.547505 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -56.147 flat angles C4'-P-C4' energy: -65.186 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -692.057962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.057962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.516559 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -200.906 Base-Backbone interact. energy: -1.902 local terms energy: -254.034448 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -53.746 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -608.225469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.225469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.864326 (E_RNA) where: Base-Base interactions energy: -361.473 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.190 local terms energy: -247.201194 where: bonds (distance) C4'-P energy: -57.592 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -60.865 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -33.417 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -596.050222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.050222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601361 (E_RNA) where: Base-Base interactions energy: -383.568 where: short stacking energy: -169.070 Base-Backbone interact. energy: 4.050 local terms energy: -217.083176 where: bonds (distance) C4'-P energy: -49.801 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -572.119148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.119148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.698703 (E_RNA) where: Base-Base interactions energy: -356.621 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.186 local terms energy: -215.892246 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -995.685121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.685121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.794155 (E_RNA) where: Base-Base interactions energy: -668.338 where: short stacking energy: -290.899 Base-Backbone interact. energy: 2.387 local terms energy: -329.843226 where: bonds (distance) C4'-P energy: -68.221 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -68.250 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -85.265 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -956.266756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.266756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.501695 (E_RNA) where: Base-Base interactions energy: -636.377 where: short stacking energy: -297.127 Base-Backbone interact. energy: -1.891 local terms energy: -318.233311 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -63.383 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -89.191 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -898.117352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.117352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.279146 (E_RNA) where: Base-Base interactions energy: -575.298 where: short stacking energy: -265.135 Base-Backbone interact. energy: 2.469 local terms energy: -325.450093 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -69.199 flat angles P-C4'-P energy: -44.223 tors. eta vs tors. theta energy: -75.149 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -803.644082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.644082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.726909 (E_RNA) where: Base-Base interactions energy: -512.169 where: short stacking energy: -243.681 Base-Backbone interact. energy: -0.674 local terms energy: -290.883937 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -72.076 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -788.374637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.374637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.985354 (E_RNA) where: Base-Base interactions energy: -501.774 where: short stacking energy: -246.066 Base-Backbone interact. energy: 0.466 local terms energy: -287.677541 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -66.169 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -688.775765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.775765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.095494 (E_RNA) where: Base-Base interactions energy: -431.536 where: short stacking energy: -219.162 Base-Backbone interact. energy: -0.160 local terms energy: -257.398999 where: bonds (distance) C4'-P energy: -59.852 bonds (distance) P-C4' energy: -57.906 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -678.970869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.970869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.082240 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -197.239 Base-Backbone interact. energy: -1.385 local terms energy: -253.598031 where: bonds (distance) C4'-P energy: -59.417 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -661.743659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.743659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.748615 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -199.321 Base-Backbone interact. energy: -1.671 local terms energy: -251.790052 where: bonds (distance) C4'-P energy: -53.520 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -39.927 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -602.712830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.712830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875159 (E_RNA) where: Base-Base interactions energy: -365.529 where: short stacking energy: -168.133 Base-Backbone interact. energy: 0.252 local terms energy: -237.598081 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -53.701 flat angles P-C4'-P energy: -44.170 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -564.422457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872213 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -152.888 Base-Backbone interact. energy: -1.034 local terms energy: -219.683229 where: bonds (distance) C4'-P energy: -64.769 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -998.887366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.887366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.425337 (E_RNA) where: Base-Base interactions energy: -667.807 where: short stacking energy: -289.246 Base-Backbone interact. energy: -1.103 local terms energy: -330.514991 where: bonds (distance) C4'-P energy: -62.267 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -89.593 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -934.698819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.698819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.880513 (E_RNA) where: Base-Base interactions energy: -619.071 where: short stacking energy: -298.083 Base-Backbone interact. energy: -0.456 local terms energy: -315.353606 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -58.038 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -43.373 tors. eta vs tors. theta energy: -84.874 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -880.897800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.897800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.040150 (E_RNA) where: Base-Base interactions energy: -577.588 where: short stacking energy: -268.035 Base-Backbone interact. energy: -0.004 local terms energy: -303.448834 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -62.095 flat angles C4'-P-C4' energy: -74.594 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -823.335914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.335914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.571055 (E_RNA) where: Base-Base interactions energy: -513.299 where: short stacking energy: -237.234 Base-Backbone interact. energy: -0.810 local terms energy: -309.461865 where: bonds (distance) C4'-P energy: -66.693 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -71.086 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -789.066608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.066608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.722535 (E_RNA) where: Base-Base interactions energy: -506.589 where: short stacking energy: -220.161 Base-Backbone interact. energy: 1.265 local terms energy: -284.398261 where: bonds (distance) C4'-P energy: -68.409 bonds (distance) P-C4' energy: -66.325 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -708.812400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.812400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.212889 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -207.260 Base-Backbone interact. energy: -0.608 local terms energy: -259.134510 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -36.995 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -643.286820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.286820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.090199 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -191.178 Base-Backbone interact. energy: 0.773 local terms energy: -233.007587 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -39.836 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -663.192635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.192635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.474203 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -187.349 Base-Backbone interact. energy: 2.391 local terms energy: -234.146485 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -47.575 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: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -587.959904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.959904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526706 (E_RNA) where: Base-Base interactions energy: -371.526 where: short stacking energy: -161.896 Base-Backbone interact. energy: -1.182 local terms energy: -215.819389 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -532.016026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.171934 (E_RNA) where: Base-Base interactions energy: -343.197 where: short stacking energy: -164.116 Base-Backbone interact. energy: 3.089 local terms energy: -192.064412 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -996.896108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.896108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.084646 (E_RNA) where: Base-Base interactions energy: -666.640 where: short stacking energy: -297.954 Base-Backbone interact. energy: -1.064 local terms energy: -329.381014 where: bonds (distance) C4'-P energy: -65.609 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -70.356 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -82.223 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -957.923961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.923961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.115550 (E_RNA) where: Base-Base interactions energy: -628.621 where: short stacking energy: -282.099 Base-Backbone interact. energy: 7.835 local terms energy: -337.329479 where: bonds (distance) C4'-P energy: -70.997 bonds (distance) P-C4' energy: -59.676 flat angles C4'-P-C4' energy: -75.209 flat angles P-C4'-P energy: -50.351 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -896.419972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.419972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.569279 (E_RNA) where: Base-Base interactions energy: -592.894 where: short stacking energy: -257.740 Base-Backbone interact. energy: -1.785 local terms energy: -301.890512 where: bonds (distance) C4'-P energy: -52.575 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -69.863 flat angles P-C4'-P energy: -44.145 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -802.415301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.415301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.597613 (E_RNA) where: Base-Base interactions energy: -498.012 where: short stacking energy: -254.532 Base-Backbone interact. energy: -0.891 local terms energy: -303.694638 where: bonds (distance) C4'-P energy: -67.421 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -66.146 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -772.367151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.367151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.943510 (E_RNA) where: Base-Base interactions energy: -487.131 where: short stacking energy: -237.174 Base-Backbone interact. energy: -0.694 local terms energy: -285.118677 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -723.998982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.998982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.274617 (E_RNA) where: Base-Base interactions energy: -461.785 where: short stacking energy: -215.495 Base-Backbone interact. energy: 0.529 local terms energy: -263.017857 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -696.944897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.944897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.342465 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -204.220 Base-Backbone interact. energy: 2.825 local terms energy: -262.033350 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -586.926898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.926898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.476241 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -155.496 Base-Backbone interact. energy: -2.552 local terms energy: -224.536520 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -22.682 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -597.625960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.625960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.272848 (E_RNA) where: Base-Base interactions energy: -363.082 where: short stacking energy: -160.419 Base-Backbone interact. energy: 0.281 local terms energy: -235.472032 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -545.622164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043681 (E_RNA) where: Base-Base interactions energy: -328.775 where: short stacking energy: -144.556 Base-Backbone interact. energy: 2.870 local terms energy: -220.138657 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -993.863761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.863761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.438905 (E_RNA) where: Base-Base interactions energy: -658.066 where: short stacking energy: -307.734 Base-Backbone interact. energy: -1.094 local terms energy: -335.278657 where: bonds (distance) C4'-P energy: -62.460 bonds (distance) P-C4' energy: -66.324 flat angles C4'-P-C4' energy: -73.207 flat angles P-C4'-P energy: -43.715 tors. eta vs tors. theta energy: -89.572 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: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -952.496151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.636157 (E_RNA) where: Base-Base interactions energy: -624.169 where: short stacking energy: -274.656 Base-Backbone interact. energy: -1.884 local terms energy: -326.583542 where: bonds (distance) C4'-P energy: -59.146 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -58.881 tors. eta vs tors. theta energy: -77.855 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -923.090675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.090675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.516313 (E_RNA) where: Base-Base interactions energy: -605.315 where: short stacking energy: -298.278 Base-Backbone interact. energy: 0.088 local terms energy: -318.289556 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -60.627 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -96.414 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -799.415542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.415542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.591250 (E_RNA) where: Base-Base interactions energy: -514.598 where: short stacking energy: -252.682 Base-Backbone interact. energy: 0.611 local terms energy: -286.603926 where: bonds (distance) C4'-P energy: -63.716 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -66.500 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -790.428255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.428255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.673236 (E_RNA) where: Base-Base interactions energy: -510.468 where: short stacking energy: -249.024 Base-Backbone interact. energy: -0.826 local terms energy: -279.379587 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -71.558 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -720.084180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.084180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.328955 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -194.402 Base-Backbone interact. energy: -2.061 local terms energy: -275.902934 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -64.519 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -716.455960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.455960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.287828 (E_RNA) where: Base-Base interactions energy: -459.207 where: short stacking energy: -215.117 Base-Backbone interact. energy: 1.114 local terms energy: -259.194891 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -659.715139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.715139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.411888 (E_RNA) where: Base-Base interactions energy: -405.055 where: short stacking energy: -201.197 Base-Backbone interact. energy: -0.970 local terms energy: -254.386725 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -53.715 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: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -578.482467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.482467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003309 (E_RNA) where: Base-Base interactions energy: -363.914 where: short stacking energy: -166.541 Base-Backbone interact. energy: -2.535 local terms energy: -212.554348 where: bonds (distance) C4'-P energy: -41.979 bonds (distance) P-C4' energy: -56.042 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -26.269 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -559.904028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.150607 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -177.449 Base-Backbone interact. energy: -1.156 local terms energy: -178.377125 where: bonds (distance) C4'-P energy: -43.963 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1022.577503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.577503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.779129 (E_RNA) where: Base-Base interactions energy: -696.843 where: short stacking energy: -321.779 Base-Backbone interact. energy: -1.521 local terms energy: -324.415235 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -935.151853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.151853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.360474 (E_RNA) where: Base-Base interactions energy: -610.133 where: short stacking energy: -295.208 Base-Backbone interact. energy: 1.314 local terms energy: -326.542289 where: bonds (distance) C4'-P energy: -62.305 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -70.551 flat angles P-C4'-P energy: -50.982 tors. eta vs tors. theta energy: -81.682 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -872.111469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.111469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.774631 (E_RNA) where: Base-Base interactions energy: -557.471 where: short stacking energy: -242.034 Base-Backbone interact. energy: -0.748 local terms energy: -314.555222 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -48.332 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -797.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.799782 (E_RNA) where: Base-Base interactions energy: -506.182 where: short stacking energy: -258.671 Base-Backbone interact. energy: -1.054 local terms energy: -290.564083 where: bonds (distance) C4'-P energy: -59.224 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -61.179 flat angles P-C4'-P energy: -46.890 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -764.745662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.745662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.571436 (E_RNA) where: Base-Base interactions energy: -474.040 where: short stacking energy: -218.068 Base-Backbone interact. energy: -0.535 local terms energy: -290.997092 where: bonds (distance) C4'-P energy: -58.216 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -703.791109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.384990 (E_RNA) where: Base-Base interactions energy: -450.763 where: short stacking energy: -219.654 Base-Backbone interact. energy: -0.395 local terms energy: -253.227873 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -56.560 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -709.006663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.006663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.513291 (E_RNA) where: Base-Base interactions energy: -464.055 where: short stacking energy: -222.709 Base-Backbone interact. energy: -0.763 local terms energy: -244.694997 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -50.912 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: 98 Temperature: 1.250000 Total energy: -621.383435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.383435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.286813 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -180.791 Base-Backbone interact. energy: 2.168 local terms energy: -235.755213 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -583.300425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.690113 (E_RNA) where: Base-Base interactions energy: -375.925 where: short stacking energy: -170.440 Base-Backbone interact. energy: 3.610 local terms energy: -211.374462 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -59.560 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -555.494312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860106 (E_RNA) where: Base-Base interactions energy: -341.878 where: short stacking energy: -146.684 Base-Backbone interact. energy: -1.635 local terms energy: -214.347522 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1007.899605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.899605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.003292 (E_RNA) where: Base-Base interactions energy: -668.427 where: short stacking energy: -305.549 Base-Backbone interact. energy: -1.418 local terms energy: -338.158683 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -72.723 flat angles P-C4'-P energy: -54.970 tors. eta vs tors. theta energy: -87.215 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -923.144803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.506904 (E_RNA) where: Base-Base interactions energy: -583.461 where: short stacking energy: -276.772 Base-Backbone interact. energy: -0.067 local terms energy: -339.978483 where: bonds (distance) C4'-P energy: -67.722 bonds (distance) P-C4' energy: -76.246 flat angles C4'-P-C4' energy: -65.795 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -84.270 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -865.941533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.941533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.360771 (E_RNA) where: Base-Base interactions energy: -565.370 where: short stacking energy: -271.108 Base-Backbone interact. energy: -0.299 local terms energy: -300.691610 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -59.207 flat angles C4'-P-C4' energy: -67.138 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -78.782 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -872.324858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.324858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.144770 (E_RNA) where: Base-Base interactions energy: -567.112 where: short stacking energy: -264.483 Base-Backbone interact. energy: 2.130 local terms energy: -308.163377 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -64.476 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -52.082 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -760.476367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.476367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.250604 (E_RNA) where: Base-Base interactions energy: -480.568 where: short stacking energy: -219.160 Base-Backbone interact. energy: -0.071 local terms energy: -280.611469 where: bonds (distance) C4'-P energy: -54.191 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -42.259 tors. eta vs tors. theta energy: -66.246 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: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -676.991523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.991523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.257741 (E_RNA) where: Base-Base interactions energy: -419.991 where: short stacking energy: -202.234 Base-Backbone interact. energy: -2.155 local terms energy: -255.111441 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -681.891565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.891565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.086355 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -206.912 Base-Backbone interact. energy: -1.828 local terms energy: -267.825131 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -63.687 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -57.677 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -613.840526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.092007 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.737 local terms energy: -239.839667 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -604.672625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.672625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011289 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -194.395 Base-Backbone interact. energy: -0.740 local terms energy: -210.869931 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -517.778883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.778883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466782 (E_RNA) where: Base-Base interactions energy: -322.622 where: short stacking energy: -134.920 Base-Backbone interact. energy: 1.319 local terms energy: -200.163688 where: bonds (distance) C4'-P energy: -60.225 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1010.404057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.404057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.660954 (E_RNA) where: Base-Base interactions energy: -677.229 where: short stacking energy: -308.853 Base-Backbone interact. energy: 0.618 local terms energy: -334.049961 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -65.716 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -93.990 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -940.430750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.430750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.895915 (E_RNA) where: Base-Base interactions energy: -612.300 where: short stacking energy: -280.312 Base-Backbone interact. energy: 0.365 local terms energy: -328.961067 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -70.767 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -43.085 tors. eta vs tors. theta energy: -84.360 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -890.277092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.277092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.583190 (E_RNA) where: Base-Base interactions energy: -579.747 where: short stacking energy: -284.170 Base-Backbone interact. energy: -1.096 local terms energy: -309.740398 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -63.205 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -48.334 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -862.798012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.798012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.067329 (E_RNA) where: Base-Base interactions energy: -568.461 where: short stacking energy: -282.271 Base-Backbone interact. energy: -1.339 local terms energy: -293.267172 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -81.739 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -762.569086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.569086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.930931 (E_RNA) where: Base-Base interactions energy: -476.003 where: short stacking energy: -232.000 Base-Backbone interact. energy: -2.430 local terms energy: -284.498084 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -698.470376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.470376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.736748 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -202.618 Base-Backbone interact. energy: -1.620 local terms energy: -270.036832 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -700.688513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.688513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.724296 (E_RNA) where: Base-Base interactions energy: -445.815 where: short stacking energy: -209.899 Base-Backbone interact. energy: 1.203 local terms energy: -257.111763 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -50.858 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -643.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.095367 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -201.606 Base-Backbone interact. energy: -1.380 local terms energy: -244.153888 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -57.841 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -583.753491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.056073 (E_RNA) where: Base-Base interactions energy: -387.071 where: short stacking energy: -167.075 Base-Backbone interact. energy: -1.514 local terms energy: -195.470623 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -513.636836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.636836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.412899 (E_RNA) where: Base-Base interactions energy: -310.635 where: short stacking energy: -146.567 Base-Backbone interact. energy: -2.597 local terms energy: -202.180839 where: bonds (distance) C4'-P energy: -50.613 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -23.365 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: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1014.662957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.662957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.838992 (E_RNA) where: Base-Base interactions energy: -668.918 where: short stacking energy: -314.439 Base-Backbone interact. energy: -1.247 local terms energy: -344.674253 where: bonds (distance) C4'-P energy: -64.610 bonds (distance) P-C4' energy: -61.950 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -86.960 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -961.268314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.268314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.830065 (E_RNA) where: Base-Base interactions energy: -642.660 where: short stacking energy: -303.001 Base-Backbone interact. energy: -1.103 local terms energy: -318.066504 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -64.019 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -84.382 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -890.216487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.216487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.696201 (E_RNA) where: Base-Base interactions energy: -573.429 where: short stacking energy: -272.512 Base-Backbone interact. energy: -1.461 local terms energy: -315.805854 where: bonds (distance) C4'-P energy: -60.281 bonds (distance) P-C4' energy: -61.373 flat angles C4'-P-C4' energy: -71.862 flat angles P-C4'-P energy: -42.741 tors. eta vs tors. theta energy: -79.549 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -855.076047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.076047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.300853 (E_RNA) where: Base-Base interactions energy: -550.931 where: short stacking energy: -268.730 Base-Backbone interact. energy: -1.012 local terms energy: -303.358457 where: bonds (distance) C4'-P energy: -65.070 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -76.631 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -750.506411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.506411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.688333 (E_RNA) where: Base-Base interactions energy: -463.771 where: short stacking energy: -202.330 Base-Backbone interact. energy: -0.724 local terms energy: -286.193226 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -42.542 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -729.920147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.920147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.086490 (E_RNA) where: Base-Base interactions energy: -464.950 where: short stacking energy: -217.467 Base-Backbone interact. energy: -1.335 local terms energy: -263.801699 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -64.175 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -687.103272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.103272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.545378 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -205.143 Base-Backbone interact. energy: -1.504 local terms energy: -262.418170 where: bonds (distance) C4'-P energy: -50.154 bonds (distance) P-C4' energy: -52.903 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -636.230064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.230064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.677875 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -180.400 Base-Backbone interact. energy: 1.208 local terms energy: -234.967754 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -64.104 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -606.963303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.609501 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -185.307 Base-Backbone interact. energy: -0.426 local terms energy: -223.268371 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -53.435 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -529.546874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.511106 (E_RNA) where: Base-Base interactions energy: -325.848 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.013 local terms energy: -207.649608 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -25.782 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: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1006.485951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.485951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.624196 (E_RNA) where: Base-Base interactions energy: -676.792 where: short stacking energy: -312.620 Base-Backbone interact. energy: -0.800 local terms energy: -329.032753 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -71.663 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -931.956964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.956964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.320475 (E_RNA) where: Base-Base interactions energy: -605.860 where: short stacking energy: -275.146 Base-Backbone interact. energy: -2.261 local terms energy: -324.199634 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -62.871 flat angles C4'-P-C4' energy: -72.168 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -79.534 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -887.734590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.734590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.175031 (E_RNA) where: Base-Base interactions energy: -591.979 where: short stacking energy: -269.882 Base-Backbone interact. energy: -1.482 local terms energy: -294.713972 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -63.821 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -50.242 tors. eta vs tors. theta energy: -71.523 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -874.382978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.382978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.986602 (E_RNA) where: Base-Base interactions energy: -572.036 where: short stacking energy: -269.220 Base-Backbone interact. energy: -0.972 local terms energy: -301.978091 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -81.096 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -734.102163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.102163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.347957 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -214.636 Base-Backbone interact. energy: -1.156 local terms energy: -289.165898 where: bonds (distance) C4'-P energy: -63.158 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -728.326188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.326188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.589842 (E_RNA) where: Base-Base interactions energy: -471.433 where: short stacking energy: -224.137 Base-Backbone interact. energy: 0.547 local terms energy: -257.704064 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -693.825101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.825101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.148494 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -199.587 Base-Backbone interact. energy: -1.612 local terms energy: -261.692415 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -635.152622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.152622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.443246 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -197.211 Base-Backbone interact. energy: -1.081 local terms energy: -226.458547 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -56.603 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -625.664426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.664426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.950547 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -175.400 Base-Backbone interact. energy: -0.853 local terms energy: -218.152167 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -501.796539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.474482 (E_RNA) where: Base-Base interactions energy: -303.103 where: short stacking energy: -138.779 Base-Backbone interact. energy: -1.013 local terms energy: -200.357875 where: bonds (distance) C4'-P energy: -51.490 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -50.283 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1019.791953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.791953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.980102 (E_RNA) where: Base-Base interactions energy: -683.787 where: short stacking energy: -295.327 Base-Backbone interact. energy: 0.478 local terms energy: -336.670643 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -66.884 flat angles C4'-P-C4' energy: -72.851 flat angles P-C4'-P energy: -54.480 tors. eta vs tors. theta energy: -81.409 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -955.130606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.130606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.333250 (E_RNA) where: Base-Base interactions energy: -640.896 where: short stacking energy: -297.630 Base-Backbone interact. energy: -1.892 local terms energy: -312.545213 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -65.678 flat angles C4'-P-C4' energy: -65.019 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -908.251166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.251166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.714548 (E_RNA) where: Base-Base interactions energy: -603.651 where: short stacking energy: -286.298 Base-Backbone interact. energy: -0.226 local terms energy: -304.836889 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -879.546069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.546069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.805487 (E_RNA) where: Base-Base interactions energy: -582.819 where: short stacking energy: -278.639 Base-Backbone interact. energy: -0.788 local terms energy: -296.198813 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -57.574 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -45.937 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -763.830539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.830539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.997634 (E_RNA) where: Base-Base interactions energy: -478.929 where: short stacking energy: -232.272 Base-Backbone interact. energy: -1.276 local terms energy: -283.792495 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -58.328 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -41.279 tors. eta vs tors. theta energy: -59.803 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -738.556404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.556404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.053799 (E_RNA) where: Base-Base interactions energy: -487.366 where: short stacking energy: -218.791 Base-Backbone interact. energy: -0.195 local terms energy: -251.492276 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -57.997 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -665.281726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.281726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.679610 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -191.872 Base-Backbone interact. energy: -1.026 local terms energy: -257.750371 where: bonds (distance) C4'-P energy: -64.309 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -36.899 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -644.282705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.282705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.615779 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -170.175 Base-Backbone interact. energy: 1.068 local terms energy: -232.619949 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -64.699 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -609.377782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.377782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910365 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -194.324 Base-Backbone interact. energy: -0.395 local terms energy: -227.987645 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -54.050 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -541.227233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.227233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919709 (E_RNA) where: Base-Base interactions energy: -327.200 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.074 local terms energy: -217.645791 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 3.692 (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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1018.756295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.756295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.087616 (E_RNA) where: Base-Base interactions energy: -668.575 where: short stacking energy: -295.512 Base-Backbone interact. energy: -1.070 local terms energy: -349.443284 where: bonds (distance) C4'-P energy: -73.012 bonds (distance) P-C4' energy: -66.605 flat angles C4'-P-C4' energy: -74.144 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -87.342 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -941.594034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.594034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.842231 (E_RNA) where: Base-Base interactions energy: -615.204 where: short stacking energy: -278.323 Base-Backbone interact. energy: 0.710 local terms energy: -327.347818 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -67.058 flat angles P-C4'-P energy: -50.922 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -883.932656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.932656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.384251 (E_RNA) where: Base-Base interactions energy: -572.503 where: short stacking energy: -274.547 Base-Backbone interact. energy: -1.646 local terms energy: -310.235379 where: bonds (distance) C4'-P energy: -60.222 bonds (distance) P-C4' energy: -62.855 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -48.866 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -849.711560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.711560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.962511 (E_RNA) where: Base-Base interactions energy: -537.357 where: short stacking energy: -258.419 Base-Backbone interact. energy: -1.228 local terms energy: -312.377565 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -69.206 flat angles P-C4'-P energy: -42.781 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -766.274590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.274590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.700909 (E_RNA) where: Base-Base interactions energy: -470.806 where: short stacking energy: -230.994 Base-Backbone interact. energy: -1.078 local terms energy: -294.816778 where: bonds (distance) C4'-P energy: -57.349 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -40.722 tors. eta vs tors. theta energy: -66.986 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -733.596165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.596165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.728967 (E_RNA) where: Base-Base interactions energy: -462.197 where: short stacking energy: -228.217 Base-Backbone interact. energy: 0.596 local terms energy: -273.128013 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -71.961 flat angles P-C4'-P energy: -44.817 tors. eta vs tors. theta energy: -51.229 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: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -682.762445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.762445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.840153 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -213.215 Base-Backbone interact. energy: 1.175 local terms energy: -256.827111 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -65.025 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -612.786161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.786161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.795820 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -171.385 Base-Backbone interact. energy: 0.871 local terms energy: -237.115645 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -39.005 tors. eta vs tors. theta energy: -44.607 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -584.223122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.674531 (E_RNA) where: Base-Base interactions energy: -358.340 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.803 local terms energy: -225.532151 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -534.027019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.027019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.880175 (E_RNA) where: Base-Base interactions energy: -327.601 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.845 local terms energy: -206.434513 where: bonds (distance) C4'-P energy: -61.089 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -53.395 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -13.985 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1017.294855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.294855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.481353 (E_RNA) where: Base-Base interactions energy: -669.489 where: short stacking energy: -293.441 Base-Backbone interact. energy: -0.825 local terms energy: -347.166957 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -67.379 flat angles C4'-P-C4' energy: -74.472 flat angles P-C4'-P energy: -45.589 tors. eta vs tors. theta energy: -93.412 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -923.125189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.125189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.322675 (E_RNA) where: Base-Base interactions energy: -593.146 where: short stacking energy: -269.021 Base-Backbone interact. energy: -1.183 local terms energy: -328.993499 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -67.543 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -78.352 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -920.772968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.772968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.138418 (E_RNA) where: Base-Base interactions energy: -613.935 where: short stacking energy: -253.152 Base-Backbone interact. energy: 0.914 local terms energy: -308.116812 where: bonds (distance) C4'-P energy: -58.261 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -71.882 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -72.830 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -822.346224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.346224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.643990 (E_RNA) where: Base-Base interactions energy: -556.646 where: short stacking energy: -267.651 Base-Backbone interact. energy: 0.124 local terms energy: -266.121772 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -730.427125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.427125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.714779 (E_RNA) where: Base-Base interactions energy: -464.244 where: short stacking energy: -208.982 Base-Backbone interact. energy: 0.206 local terms energy: -266.676762 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -67.309 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -54.473 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -696.307261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.307261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.275552 (E_RNA) where: Base-Base interactions energy: -429.347 where: short stacking energy: -198.270 Base-Backbone interact. energy: 0.595 local terms energy: -268.523805 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -65.188 flat angles C4'-P-C4' energy: -60.799 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -51.529 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: 105 Temperature: 1.200000 Total energy: -696.583930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.583930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.450267 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -210.702 Base-Backbone interact. energy: 1.104 local terms energy: -263.955934 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -61.944 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -53.874 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: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -615.812967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.812967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.941692 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -196.754 Base-Backbone interact. energy: 1.820 local terms energy: -214.424262 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -555.884546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.077235 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -147.365 Base-Backbone interact. energy: -1.520 local terms energy: -213.452544 where: bonds (distance) C4'-P energy: -62.424 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -545.652064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.503918 (E_RNA) where: Base-Base interactions energy: -334.346 where: short stacking energy: -155.880 Base-Backbone interact. energy: 2.155 local terms energy: -214.313478 where: bonds (distance) C4'-P energy: -61.615 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1010.601774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.601774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.871982 (E_RNA) where: Base-Base interactions energy: -675.948 where: short stacking energy: -294.341 Base-Backbone interact. energy: 0.810 local terms energy: -335.734591 where: bonds (distance) C4'-P energy: -63.079 bonds (distance) P-C4' energy: -64.483 flat angles C4'-P-C4' energy: -74.595 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -82.643 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -921.974872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.974872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.033750 (E_RNA) where: Base-Base interactions energy: -600.245 where: short stacking energy: -268.761 Base-Backbone interact. energy: -2.508 local terms energy: -319.281323 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -72.248 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -80.128 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -933.333343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.333343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.427321 (E_RNA) where: Base-Base interactions energy: -611.700 where: short stacking energy: -256.106 Base-Backbone interact. energy: -1.377 local terms energy: -320.350314 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -68.557 flat angles P-C4'-P energy: -45.112 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -825.666225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.666225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.523299 (E_RNA) where: Base-Base interactions energy: -531.200 where: short stacking energy: -244.427 Base-Backbone interact. energy: -0.396 local terms energy: -294.926954 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -56.300 flat angles P-C4'-P energy: -47.019 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -716.924064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.924064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.747000 (E_RNA) where: Base-Base interactions energy: -460.385 where: short stacking energy: -220.593 Base-Backbone interact. energy: 1.565 local terms energy: -258.927387 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -64.770 flat angles C4'-P-C4' energy: -57.364 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -55.139 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: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -707.814724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.814724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.200096 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -215.156 Base-Backbone interact. energy: 0.176 local terms energy: -270.994003 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -57.063 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -56.444 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -657.783699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.783699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.113010 (E_RNA) where: Base-Base interactions energy: -428.854 where: short stacking energy: -193.236 Base-Backbone interact. energy: 0.329 local terms energy: -229.587728 where: bonds (distance) C4'-P energy: -49.331 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -629.009794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.009794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.300992 (E_RNA) where: Base-Base interactions energy: -401.561 where: short stacking energy: -198.788 Base-Backbone interact. energy: -1.666 local terms energy: -226.073760 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -573.433528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.433528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174114 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -173.150 Base-Backbone interact. energy: -1.598 local terms energy: -228.353026 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -44.495 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -536.775220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.775220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228474 (E_RNA) where: Base-Base interactions energy: -339.346 where: short stacking energy: -151.272 Base-Backbone interact. energy: -1.300 local terms energy: -196.582711 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1033.498165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.498165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.811978 (E_RNA) where: Base-Base interactions energy: -694.260 where: short stacking energy: -304.992 Base-Backbone interact. energy: -0.841 local terms energy: -338.711367 where: bonds (distance) C4'-P energy: -69.478 bonds (distance) P-C4' energy: -65.358 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -90.439 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -971.035329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.035329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.330017 (E_RNA) where: Base-Base interactions energy: -658.071 where: short stacking energy: -283.167 Base-Backbone interact. energy: -0.599 local terms energy: -312.659150 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -61.536 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -85.210 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -915.634966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.634966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.823501 (E_RNA) where: Base-Base interactions energy: -613.908 where: short stacking energy: -285.495 Base-Backbone interact. energy: -2.429 local terms energy: -299.486271 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -62.737 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -81.751 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -832.832705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.832705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.902100 (E_RNA) where: Base-Base interactions energy: -534.623 where: short stacking energy: -249.588 Base-Backbone interact. energy: -0.742 local terms energy: -297.536665 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -735.846022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.846022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.056087 (E_RNA) where: Base-Base interactions energy: -464.229 where: short stacking energy: -207.228 Base-Backbone interact. energy: -1.559 local terms energy: -270.267491 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -59.716 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -689.411281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.411281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.946548 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -214.665 Base-Backbone interact. energy: -1.374 local terms energy: -252.229801 where: bonds (distance) C4'-P energy: -52.931 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -56.408 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -698.468270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.468270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.841833 (E_RNA) where: Base-Base interactions energy: -448.492 where: short stacking energy: -206.475 Base-Backbone interact. energy: -1.068 local terms energy: -249.282169 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -621.709694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.709694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.028683 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -180.404 Base-Backbone interact. energy: -2.075 local terms energy: -231.693243 where: bonds (distance) C4'-P energy: -59.561 bonds (distance) P-C4' energy: -49.730 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -559.807315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458252 (E_RNA) where: Base-Base interactions energy: -379.334 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.747 local terms energy: -180.377164 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -16.609 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: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -554.545306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.545306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.082286 (E_RNA) where: Base-Base interactions energy: -345.519 where: short stacking energy: -153.180 Base-Backbone interact. energy: 3.432 local terms energy: -212.994602 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -989.858593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.858593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.215722 (E_RNA) where: Base-Base interactions energy: -658.254 where: short stacking energy: -316.320 Base-Backbone interact. energy: -1.801 local terms energy: -330.161017 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -97.068 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -999.604460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.604460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.146678 (E_RNA) where: Base-Base interactions energy: -695.344 where: short stacking energy: -304.558 Base-Backbone interact. energy: -0.284 local terms energy: -304.519305 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -83.869 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -916.505068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.505068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.020038 (E_RNA) where: Base-Base interactions energy: -597.041 where: short stacking energy: -287.676 Base-Backbone interact. energy: -1.932 local terms energy: -318.046990 where: bonds (distance) C4'-P energy: -56.060 bonds (distance) P-C4' energy: -61.753 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -91.564 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -876.516835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.516835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.779596 (E_RNA) where: Base-Base interactions energy: -558.410 where: short stacking energy: -274.388 Base-Backbone interact. energy: 1.852 local terms energy: -320.222476 where: bonds (distance) C4'-P energy: -57.800 bonds (distance) P-C4' energy: -65.745 flat angles C4'-P-C4' energy: -68.448 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -85.011 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -712.710572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.710572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.538441 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -239.879 Base-Backbone interact. energy: 1.611 local terms energy: -269.960853 where: bonds (distance) C4'-P energy: -67.076 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -43.830 tors. eta vs tors. theta energy: -56.357 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -716.019980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.019980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.173753 (E_RNA) where: Base-Base interactions energy: -441.337 where: short stacking energy: -194.599 Base-Backbone interact. energy: 0.140 local terms energy: -274.976573 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -68.549 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -697.287003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.287003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.655825 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -214.140 Base-Backbone interact. energy: -1.021 local terms energy: -257.871794 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -60.931 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -42.226 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -672.507417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.507417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.103598 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -180.212 Base-Backbone interact. energy: -1.600 local terms energy: -242.171238 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -34.516 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -561.029472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.029472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046536 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -162.047 Base-Backbone interact. energy: -1.107 local terms energy: -211.290219 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -550.695849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442039 (E_RNA) where: Base-Base interactions energy: -335.533 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.207 local terms energy: -215.701884 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1006.030483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.030483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.425649 (E_RNA) where: Base-Base interactions energy: -657.752 where: short stacking energy: -307.315 Base-Backbone interact. energy: -1.513 local terms energy: -347.160294 where: bonds (distance) C4'-P energy: -63.809 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -981.900850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.900850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.924342 (E_RNA) where: Base-Base interactions energy: -664.216 where: short stacking energy: -306.813 Base-Backbone interact. energy: 1.460 local terms energy: -319.169069 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -89.315 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -908.928652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.928652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.209757 (E_RNA) where: Base-Base interactions energy: -580.836 where: short stacking energy: -279.991 Base-Backbone interact. energy: 0.223 local terms energy: -328.596772 where: bonds (distance) C4'-P energy: -64.503 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -48.008 tors. eta vs tors. theta energy: -86.219 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -854.100318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.100318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.475452 (E_RNA) where: Base-Base interactions energy: -530.944 where: short stacking energy: -273.594 Base-Backbone interact. energy: -0.790 local terms energy: -322.741401 where: bonds (distance) C4'-P energy: -58.834 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -53.064 tors. eta vs tors. theta energy: -82.605 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -718.896554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.896554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.177109 (E_RNA) where: Base-Base interactions energy: -465.399 where: short stacking energy: -221.364 Base-Backbone interact. energy: -0.681 local terms energy: -253.096847 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -60.861 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -715.499284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.499284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.825713 (E_RNA) where: Base-Base interactions energy: -452.214 where: short stacking energy: -228.385 Base-Backbone interact. energy: 1.549 local terms energy: -265.161370 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -65.149 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -677.732806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.732806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.931524 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -202.293 Base-Backbone interact. energy: 0.044 local terms energy: -246.579176 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -661.176184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.176184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.488944 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -208.139 Base-Backbone interact. energy: -1.948 local terms energy: -215.520907 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -52.996 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -614.833003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.833003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.362020 (E_RNA) where: Base-Base interactions energy: -385.775 where: short stacking energy: -177.573 Base-Backbone interact. energy: -1.124 local terms energy: -228.462934 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -541.307881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.138055 (E_RNA) where: Base-Base interactions energy: -313.898 where: short stacking energy: -131.380 Base-Backbone interact. energy: -1.399 local terms energy: -226.841308 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -62.013 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1033.930001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.930001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.199881 (E_RNA) where: Base-Base interactions energy: -692.857 where: short stacking energy: -307.677 Base-Backbone interact. energy: -1.382 local terms energy: -339.960614 where: bonds (distance) C4'-P energy: -62.641 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -71.709 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -91.987 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -962.844644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.844644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.627347 (E_RNA) where: Base-Base interactions energy: -625.674 where: short stacking energy: -292.872 Base-Backbone interact. energy: 0.060 local terms energy: -338.014249 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -72.073 flat angles C4'-P-C4' energy: -70.451 flat angles P-C4'-P energy: -49.088 tors. eta vs tors. theta energy: -87.888 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -894.546262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.546262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.304241 (E_RNA) where: Base-Base interactions energy: -593.128 where: short stacking energy: -265.496 Base-Backbone interact. energy: -0.929 local terms energy: -301.247537 where: bonds (distance) C4'-P energy: -61.712 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -74.026 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -894.988087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.988087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.306680 (E_RNA) where: Base-Base interactions energy: -588.618 where: short stacking energy: -284.411 Base-Backbone interact. energy: -1.130 local terms energy: -305.559106 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -69.288 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -76.247 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -750.884587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.884587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.313168 (E_RNA) where: Base-Base interactions energy: -483.637 where: short stacking energy: -229.468 Base-Backbone interact. energy: 0.513 local terms energy: -268.189531 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -68.397 flat angles C4'-P-C4' energy: -53.556 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -62.148 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -694.285094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.285094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.306538 (E_RNA) where: Base-Base interactions energy: -446.290 where: short stacking energy: -212.381 Base-Backbone interact. energy: -2.087 local terms energy: -246.929487 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -60.785 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -669.021534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.021534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.603541 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -187.992 Base-Backbone interact. energy: -1.845 local terms energy: -242.116101 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -629.336483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.336483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.960060 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -181.830 Base-Backbone interact. energy: -3.047 local terms energy: -227.033669 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -59.100 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -38.036 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: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -625.818435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.818435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.979590 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -184.761 Base-Backbone interact. energy: -2.016 local terms energy: -221.392655 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -558.435808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.308831 (E_RNA) where: Base-Base interactions energy: -353.643 where: short stacking energy: -142.403 Base-Backbone interact. energy: -1.577 local terms energy: -204.088792 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -65.159 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1008.146626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.146626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.543042 (E_RNA) where: Base-Base interactions energy: -676.693 where: short stacking energy: -322.645 Base-Backbone interact. energy: -1.044 local terms energy: -330.805935 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -92.673 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -998.780783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.780783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.351723 (E_RNA) where: Base-Base interactions energy: -656.847 where: short stacking energy: -323.018 Base-Backbone interact. energy: 0.156 local terms energy: -342.660185 where: bonds (distance) C4'-P energy: -56.857 bonds (distance) P-C4' energy: -71.507 flat angles C4'-P-C4' energy: -68.525 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -97.002 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -887.981108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.981108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.559859 (E_RNA) where: Base-Base interactions energy: -553.897 where: short stacking energy: -263.794 Base-Backbone interact. energy: 1.828 local terms energy: -336.490822 where: bonds (distance) C4'-P energy: -70.487 bonds (distance) P-C4' energy: -67.178 flat angles C4'-P-C4' energy: -71.093 flat angles P-C4'-P energy: -50.937 tors. eta vs tors. theta energy: -76.796 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -855.768870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.768870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.436289 (E_RNA) where: Base-Base interactions energy: -544.983 where: short stacking energy: -248.911 Base-Backbone interact. energy: 0.466 local terms energy: -311.919298 where: bonds (distance) C4'-P energy: -70.672 bonds (distance) P-C4' energy: -62.278 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -48.731 tors. eta vs tors. theta energy: -71.280 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -728.809047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.809047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.347060 (E_RNA) where: Base-Base interactions energy: -452.838 where: short stacking energy: -224.175 Base-Backbone interact. energy: -0.675 local terms energy: -275.834125 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -66.517 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -685.489252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.489252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.778698 (E_RNA) where: Base-Base interactions energy: -436.080 where: short stacking energy: -216.808 Base-Backbone interact. energy: 0.643 local terms energy: -250.341020 where: bonds (distance) C4'-P energy: -52.753 bonds (distance) P-C4' energy: -65.346 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -54.655 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -660.023265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.023265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.343386 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -184.738 Base-Backbone interact. energy: -1.611 local terms energy: -244.750588 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -632.138022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.138022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.994083 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -160.607 Base-Backbone interact. energy: -1.807 local terms energy: -249.463821 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -56.906 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -603.153226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125187 (E_RNA) where: Base-Base interactions energy: -381.216 where: short stacking energy: -173.819 Base-Backbone interact. energy: -1.950 local terms energy: -220.959484 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -572.417864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.417864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873379 (E_RNA) where: Base-Base interactions energy: -323.786 where: short stacking energy: -136.721 Base-Backbone interact. energy: -1.098 local terms energy: -247.989476 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1024.306289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.306289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.511694 (E_RNA) where: Base-Base interactions energy: -689.841 where: short stacking energy: -310.227 Base-Backbone interact. energy: -0.189 local terms energy: -334.481327 where: bonds (distance) C4'-P energy: -54.403 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -93.070 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -993.817118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.817118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.071921 (E_RNA) where: Base-Base interactions energy: -668.505 where: short stacking energy: -332.039 Base-Backbone interact. energy: -1.828 local terms energy: -323.738689 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -45.686 tors. eta vs tors. theta energy: -93.679 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -877.224688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.224688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.418302 (E_RNA) where: Base-Base interactions energy: -557.402 where: short stacking energy: -249.437 Base-Backbone interact. energy: -2.486 local terms energy: -317.530581 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -63.795 flat angles C4'-P-C4' energy: -74.430 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -874.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.507492 (E_RNA) where: Base-Base interactions energy: -579.474 where: short stacking energy: -251.343 Base-Backbone interact. energy: -1.971 local terms energy: -294.062584 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -45.663 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -721.352170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.352170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.704971 (E_RNA) where: Base-Base interactions energy: -454.205 where: short stacking energy: -216.907 Base-Backbone interact. energy: 2.625 local terms energy: -270.124987 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -53.621 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -748.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.251404 (E_RNA) where: Base-Base interactions energy: -468.774 where: short stacking energy: -230.697 Base-Backbone interact. energy: -0.986 local terms energy: -279.491290 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -60.554 flat angles C4'-P-C4' energy: -57.638 flat angles P-C4'-P energy: -37.921 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -665.296246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.296246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.840368 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -180.569 Base-Backbone interact. energy: -0.614 local terms energy: -257.942591 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -62.502 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -594.441572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.312107 (E_RNA) where: Base-Base interactions energy: -352.182 where: short stacking energy: -163.461 Base-Backbone interact. energy: 0.171 local terms energy: -245.300560 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -563.706340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.886557 (E_RNA) where: Base-Base interactions energy: -358.706 where: short stacking energy: -157.136 Base-Backbone interact. energy: 0.555 local terms energy: -205.736047 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -563.663551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744027 (E_RNA) where: Base-Base interactions energy: -350.031 where: short stacking energy: -148.280 Base-Backbone interact. energy: -0.954 local terms energy: -215.759587 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 3.080 (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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1014.366859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.366859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.770845 (E_RNA) where: Base-Base interactions energy: -677.406 where: short stacking energy: -300.796 Base-Backbone interact. energy: -1.040 local terms energy: -336.324845 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -78.203 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -85.906 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -972.175009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.175009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.358040 (E_RNA) where: Base-Base interactions energy: -654.772 where: short stacking energy: -288.055 Base-Backbone interact. energy: 0.378 local terms energy: -317.963896 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -69.311 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -43.261 tors. eta vs tors. theta energy: -84.976 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -895.149061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.149061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.763144 (E_RNA) where: Base-Base interactions energy: -575.952 where: short stacking energy: -254.734 Base-Backbone interact. energy: -0.636 local terms energy: -319.174832 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -71.388 flat angles P-C4'-P energy: -49.610 tors. eta vs tors. theta energy: -71.833 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -829.625606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.625606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.127163 (E_RNA) where: Base-Base interactions energy: -534.019 where: short stacking energy: -258.796 Base-Backbone interact. energy: -1.202 local terms energy: -294.906104 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -55.867 flat angles C4'-P-C4' energy: -73.576 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -72.759 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -737.836411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.836411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.316593 (E_RNA) where: Base-Base interactions energy: -459.415 where: short stacking energy: -208.141 Base-Backbone interact. energy: -1.222 local terms energy: -277.679738 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -67.882 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -711.605739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.605739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.061189 (E_RNA) where: Base-Base interactions energy: -435.020 where: short stacking energy: -208.527 Base-Backbone interact. energy: -1.302 local terms energy: -275.739335 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -65.651 flat angles P-C4'-P energy: -40.861 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -662.060367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.060367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.197484 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -190.482 Base-Backbone interact. energy: -1.206 local terms energy: -254.523827 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -67.766 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -577.505807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.505807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.945197 (E_RNA) where: Base-Base interactions energy: -334.589 where: short stacking energy: -162.902 Base-Backbone interact. energy: 1.056 local terms energy: -245.411998 where: bonds (distance) C4'-P energy: -62.893 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -36.049 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: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -566.462766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.366193 (E_RNA) where: Base-Base interactions energy: -355.696 where: short stacking energy: -162.674 Base-Backbone interact. energy: -1.527 local terms energy: -210.142593 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -562.522967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.522967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901738 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -166.903 Base-Backbone interact. energy: -1.032 local terms energy: -222.119537 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -53.189 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1023.820307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.820307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.217759 (E_RNA) where: Base-Base interactions energy: -669.147 where: short stacking energy: -300.292 Base-Backbone interact. energy: -1.133 local terms energy: -353.937589 where: bonds (distance) C4'-P energy: -70.145 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -74.261 flat angles P-C4'-P energy: -50.275 tors. eta vs tors. theta energy: -91.241 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -982.893257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.893257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.616196 (E_RNA) where: Base-Base interactions energy: -650.737 where: short stacking energy: -297.814 Base-Backbone interact. energy: -0.711 local terms energy: -332.168211 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -69.410 flat angles C4'-P-C4' energy: -68.260 flat angles P-C4'-P energy: -49.041 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -884.906475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.906475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.395403 (E_RNA) where: Base-Base interactions energy: -556.801 where: short stacking energy: -262.747 Base-Backbone interact. energy: 1.581 local terms energy: -330.174844 where: bonds (distance) C4'-P energy: -66.063 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -69.966 flat angles P-C4'-P energy: -47.838 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -848.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.740990 (E_RNA) where: Base-Base interactions energy: -558.424 where: short stacking energy: -252.391 Base-Backbone interact. energy: -0.851 local terms energy: -289.466115 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -49.299 tors. eta vs tors. theta energy: -63.588 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -742.709980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.709980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.694491 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -224.539 Base-Backbone interact. energy: -0.389 local terms energy: -299.829031 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -68.813 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -61.106 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -738.324350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.324350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.668437 (E_RNA) where: Base-Base interactions energy: -469.910 where: short stacking energy: -206.729 Base-Backbone interact. energy: -0.558 local terms energy: -268.200996 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -67.588 flat angles C4'-P-C4' energy: -69.514 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -677.089175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.089175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.534707 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -189.545 Base-Backbone interact. energy: -0.791 local terms energy: -259.336521 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -69.457 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -560.631579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.631579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542914 (E_RNA) where: Base-Base interactions energy: -352.046 where: short stacking energy: -160.206 Base-Backbone interact. energy: -1.599 local terms energy: -207.897915 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -29.073 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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -592.830646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273933 (E_RNA) where: Base-Base interactions energy: -371.513 where: short stacking energy: -177.386 Base-Backbone interact. energy: -0.697 local terms energy: -221.063275 where: bonds (distance) C4'-P energy: -54.465 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -549.717905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620443 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -154.471 Base-Backbone interact. energy: -1.079 local terms energy: -194.260452 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -27.012 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1043.892971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.892971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.013726 (E_RNA) where: Base-Base interactions energy: -684.229 where: short stacking energy: -305.917 Base-Backbone interact. energy: -0.914 local terms energy: -358.870428 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -69.826 flat angles C4'-P-C4' energy: -77.398 flat angles P-C4'-P energy: -54.336 tors. eta vs tors. theta energy: -96.520 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -973.777593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.777593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.885567 (E_RNA) where: Base-Base interactions energy: -638.356 where: short stacking energy: -300.041 Base-Backbone interact. energy: -1.104 local terms energy: -334.425247 where: bonds (distance) C4'-P energy: -65.686 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -71.490 flat angles P-C4'-P energy: -49.764 tors. eta vs tors. theta energy: -92.174 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -889.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.629694 (E_RNA) where: Base-Base interactions energy: -571.198 where: short stacking energy: -283.653 Base-Backbone interact. energy: -0.731 local terms energy: -317.700610 where: bonds (distance) C4'-P energy: -57.217 bonds (distance) P-C4' energy: -63.273 flat angles C4'-P-C4' energy: -70.802 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -82.983 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -846.990689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.990689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.300233 (E_RNA) where: Base-Base interactions energy: -556.508 where: short stacking energy: -263.028 Base-Backbone interact. energy: -0.007 local terms energy: -290.784981 where: bonds (distance) C4'-P energy: -55.002 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -64.361 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -755.546771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.546771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.230531 (E_RNA) where: Base-Base interactions energy: -475.173 where: short stacking energy: -231.134 Base-Backbone interact. energy: -0.380 local terms energy: -280.677208 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -62.227 flat angles C4'-P-C4' energy: -61.310 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -59.740 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -686.617139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.617139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.726659 (E_RNA) where: Base-Base interactions energy: -435.303 where: short stacking energy: -209.998 Base-Backbone interact. energy: -0.012 local terms energy: -251.412302 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -59.923 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -688.272424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.272424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.518626 (E_RNA) where: Base-Base interactions energy: -439.469 where: short stacking energy: -202.171 Base-Backbone interact. energy: -0.861 local terms energy: -248.188157 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -608.788520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.788520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.936196 (E_RNA) where: Base-Base interactions energy: -366.554 where: short stacking energy: -180.296 Base-Backbone interact. energy: 2.844 local terms energy: -246.226041 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -55.955 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -43.279 tors. eta vs tors. theta energy: -49.808 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -558.785512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009451 (E_RNA) where: Base-Base interactions energy: -349.258 where: short stacking energy: -142.305 Base-Backbone interact. energy: -1.043 local terms energy: -211.707912 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -61.847 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -22.767 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -556.756275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.756275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.458164 (E_RNA) where: Base-Base interactions energy: -346.529 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.062 local terms energy: -210.867027 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -24.118 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1044.037688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.037688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.330258 (E_RNA) where: Base-Base interactions energy: -694.641 where: short stacking energy: -312.100 Base-Backbone interact. energy: -1.888 local terms energy: -347.800800 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -76.270 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -93.768 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -967.787650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.787650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.052959 (E_RNA) where: Base-Base interactions energy: -627.695 where: short stacking energy: -285.681 Base-Backbone interact. energy: -1.499 local terms energy: -338.859335 where: bonds (distance) C4'-P energy: -60.692 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -77.002 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -91.657 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -878.902257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.902257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.865219 (E_RNA) where: Base-Base interactions energy: -567.205 where: short stacking energy: -276.254 Base-Backbone interact. energy: -1.136 local terms energy: -311.524573 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -73.277 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -846.771346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.771346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.178812 (E_RNA) where: Base-Base interactions energy: -538.165 where: short stacking energy: -266.231 Base-Backbone interact. energy: -2.409 local terms energy: -306.605350 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -57.922 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -73.946 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -732.185682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.185682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.202522 (E_RNA) where: Base-Base interactions energy: -462.324 where: short stacking energy: -228.783 Base-Backbone interact. energy: -0.528 local terms energy: -270.351259 where: bonds (distance) C4'-P energy: -55.552 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -66.295 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -723.970439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.970439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.163416 (E_RNA) where: Base-Base interactions energy: -457.865 where: short stacking energy: -219.205 Base-Backbone interact. energy: -1.926 local terms energy: -264.372014 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -71.798 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -694.158351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.158351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.429513 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -216.314 Base-Backbone interact. energy: -0.077 local terms energy: -263.015983 where: bonds (distance) C4'-P energy: -55.782 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -45.636 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -577.368760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.368760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064806 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -168.444 Base-Backbone interact. energy: -1.115 local terms energy: -200.579624 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -55.763 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -591.692328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.389956 (E_RNA) where: Base-Base interactions energy: -344.592 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.677 local terms energy: -248.121115 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -565.454275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.454275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172411 (E_RNA) where: Base-Base interactions energy: -371.787 where: short stacking energy: -154.086 Base-Backbone interact. energy: -2.235 local terms energy: -192.150286 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -21.619 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1054.565980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.565980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.856330 (E_RNA) where: Base-Base interactions energy: -700.983 where: short stacking energy: -319.978 Base-Backbone interact. energy: -1.284 local terms energy: -352.589063 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -78.330 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -92.231 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -974.678231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.942909 (E_RNA) where: Base-Base interactions energy: -627.710 where: short stacking energy: -315.735 Base-Backbone interact. energy: -1.865 local terms energy: -345.367718 where: bonds (distance) C4'-P energy: -64.153 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -76.707 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -95.830 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -895.832168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.832168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.346558 (E_RNA) where: Base-Base interactions energy: -597.109 where: short stacking energy: -269.507 Base-Backbone interact. energy: -0.865 local terms energy: -298.373452 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -76.783 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -851.042342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.042342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.447178 (E_RNA) where: Base-Base interactions energy: -533.292 where: short stacking energy: -250.908 Base-Backbone interact. energy: -0.516 local terms energy: -317.638702 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -67.618 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -44.617 tors. eta vs tors. theta energy: -79.005 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -788.241460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.241460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.716116 (E_RNA) where: Base-Base interactions energy: -504.792 where: short stacking energy: -224.882 Base-Backbone interact. energy: -2.071 local terms energy: -281.853655 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -66.963 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -712.134434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.134434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.478785 (E_RNA) where: Base-Base interactions energy: -466.019 where: short stacking energy: -216.855 Base-Backbone interact. energy: -0.580 local terms energy: -245.879590 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -677.275763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.275763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.029009 (E_RNA) where: Base-Base interactions energy: -424.721 where: short stacking energy: -212.275 Base-Backbone interact. energy: -1.004 local terms energy: -252.304095 where: bonds (distance) C4'-P energy: -59.185 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -631.082304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.082304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.706185 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -178.434 Base-Backbone interact. energy: -0.868 local terms energy: -240.778602 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -581.041724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.692757 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -168.089 Base-Backbone interact. energy: -1.425 local terms energy: -218.979978 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -32.131 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -551.611375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.611375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570655 (E_RNA) where: Base-Base interactions energy: -345.895 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.465 local terms energy: -206.210560 where: bonds (distance) C4'-P energy: -59.680 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1037.893154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.893154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.052947 (E_RNA) where: Base-Base interactions energy: -684.767 where: short stacking energy: -335.646 Base-Backbone interact. energy: 1.825 local terms energy: -355.110650 where: bonds (distance) C4'-P energy: -61.006 bonds (distance) P-C4' energy: -69.764 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -99.054 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -993.617903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.617903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.762510 (E_RNA) where: Base-Base interactions energy: -644.256 where: short stacking energy: -317.719 Base-Backbone interact. energy: -1.322 local terms energy: -348.184181 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -75.196 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -96.994 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -875.985049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.985049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.248423 (E_RNA) where: Base-Base interactions energy: -553.815 where: short stacking energy: -262.554 Base-Backbone interact. energy: -2.108 local terms energy: -320.325941 where: bonds (distance) C4'-P energy: -66.304 bonds (distance) P-C4' energy: -69.381 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -851.582792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.582792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.078389 (E_RNA) where: Base-Base interactions energy: -547.415 where: short stacking energy: -275.805 Base-Backbone interact. energy: -0.764 local terms energy: -303.899597 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -80.635 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -739.314215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.314215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.611513 (E_RNA) where: Base-Base interactions energy: -478.750 where: short stacking energy: -217.003 Base-Backbone interact. energy: -0.417 local terms energy: -260.444310 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -729.269082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.269082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.977189 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -204.243 Base-Backbone interact. energy: -0.980 local terms energy: -286.751055 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -69.445 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -50.460 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: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -703.314582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.314582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.411206 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -223.066 Base-Backbone interact. energy: 3.794 local terms energy: -257.397995 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -45.334 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -629.722977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.722977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.726381 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -176.778 Base-Backbone interact. energy: -0.372 local terms energy: -259.312171 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -68.002 flat angles C4'-P-C4' energy: -60.272 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -53.947 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: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -591.971913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.971913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297165 (E_RNA) where: Base-Base interactions energy: -377.843 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.112 local terms energy: -214.341939 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -550.647947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.647947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783735 (E_RNA) where: Base-Base interactions energy: -350.362 where: short stacking energy: -154.781 Base-Backbone interact. energy: -0.222 local terms energy: -200.199362 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1033.685967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.685967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.904767 (E_RNA) where: Base-Base interactions energy: -702.113 where: short stacking energy: -314.169 Base-Backbone interact. energy: -1.125 local terms energy: -330.666887 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -69.098 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -92.944 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -984.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.342187 (E_RNA) where: Base-Base interactions energy: -648.466 where: short stacking energy: -301.455 Base-Backbone interact. energy: -0.573 local terms energy: -335.303445 where: bonds (distance) C4'-P energy: -60.665 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -44.218 tors. eta vs tors. theta energy: -99.838 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -883.592864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.592864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.756835 (E_RNA) where: Base-Base interactions energy: -571.777 where: short stacking energy: -239.769 Base-Backbone interact. energy: -0.828 local terms energy: -311.152641 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -67.408 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -53.031 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -861.455827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.455827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.858761 (E_RNA) where: Base-Base interactions energy: -567.294 where: short stacking energy: -247.934 Base-Backbone interact. energy: -0.837 local terms energy: -293.727734 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -57.214 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -755.535213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.535213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.940737 (E_RNA) where: Base-Base interactions energy: -477.014 where: short stacking energy: -225.712 Base-Backbone interact. energy: -1.078 local terms energy: -277.848834 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -42.488 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -724.866757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.866757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.341230 (E_RNA) where: Base-Base interactions energy: -450.443 where: short stacking energy: -208.580 Base-Backbone interact. energy: 0.309 local terms energy: -275.207224 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -63.551 flat angles C4'-P-C4' energy: -60.858 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -712.549585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.549585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.104667 (E_RNA) where: Base-Base interactions energy: -461.649 where: short stacking energy: -220.263 Base-Backbone interact. energy: -1.140 local terms energy: -250.315599 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -607.845254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.046916 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -173.435 Base-Backbone interact. energy: 0.116 local terms energy: -230.256698 where: bonds (distance) C4'-P energy: -50.424 bonds (distance) P-C4' energy: -56.550 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -591.024230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.705633 (E_RNA) where: Base-Base interactions energy: -355.162 where: short stacking energy: -159.034 Base-Backbone interact. energy: 0.208 local terms energy: -236.751825 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -554.696804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.030232 (E_RNA) where: Base-Base interactions energy: -345.876 where: short stacking energy: -153.991 Base-Backbone interact. energy: 5.757 local terms energy: -214.911920 where: bonds (distance) C4'-P energy: -41.367 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1035.614775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.614775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.030977 (E_RNA) where: Base-Base interactions energy: -676.637 where: short stacking energy: -321.640 Base-Backbone interact. energy: -1.248 local terms energy: -358.145925 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -103.932 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -983.183627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.183627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.849431 (E_RNA) where: Base-Base interactions energy: -645.007 where: short stacking energy: -305.187 Base-Backbone interact. energy: 1.441 local terms energy: -340.283666 where: bonds (distance) C4'-P energy: -58.893 bonds (distance) P-C4' energy: -58.522 flat angles C4'-P-C4' energy: -73.341 flat angles P-C4'-P energy: -52.895 tors. eta vs tors. theta energy: -96.632 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -885.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.079409 (E_RNA) where: Base-Base interactions energy: -578.583 where: short stacking energy: -248.481 Base-Backbone interact. energy: -3.795 local terms energy: -303.701399 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -67.233 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -860.575143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.575143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.808162 (E_RNA) where: Base-Base interactions energy: -562.694 where: short stacking energy: -245.777 Base-Backbone interact. energy: -1.805 local terms energy: -296.309579 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -70.176 flat angles C4'-P-C4' energy: -60.479 flat angles P-C4'-P energy: -49.152 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -750.221539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.221539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.309726 (E_RNA) where: Base-Base interactions energy: -465.262 where: short stacking energy: -216.732 Base-Backbone interact. energy: -0.420 local terms energy: -284.627773 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -66.858 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -714.146069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.146069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.410302 (E_RNA) where: Base-Base interactions energy: -451.072 where: short stacking energy: -198.354 Base-Backbone interact. energy: -1.368 local terms energy: -261.970195 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -705.638042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.638042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.106824 (E_RNA) where: Base-Base interactions energy: -461.810 where: short stacking energy: -197.142 Base-Backbone interact. energy: -1.978 local terms energy: -242.318419 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -612.986448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.387419 (E_RNA) where: Base-Base interactions energy: -386.574 where: short stacking energy: -170.942 Base-Backbone interact. energy: -0.207 local terms energy: -226.605943 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -601.965419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.804991 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -171.816 Base-Backbone interact. energy: 1.668 local terms energy: -248.929565 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -541.959283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.959283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.402723 (E_RNA) where: Base-Base interactions energy: -328.691 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.249 local terms energy: -214.462668 where: bonds (distance) C4'-P energy: -49.308 bonds (distance) P-C4' energy: -59.863 flat angles C4'-P-C4' energy: -47.251 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1041.476035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.476035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.555807 (E_RNA) where: Base-Base interactions energy: -684.940 where: short stacking energy: -316.982 Base-Backbone interact. energy: -1.290 local terms energy: -355.325317 where: bonds (distance) C4'-P energy: -69.579 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -98.553 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -993.029821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.029821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.198609 (E_RNA) where: Base-Base interactions energy: -659.431 where: short stacking energy: -319.199 Base-Backbone interact. energy: -0.590 local terms energy: -333.177600 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -73.794 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -43.490 tors. eta vs tors. theta energy: -96.285 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -860.758960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.758960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.285732 (E_RNA) where: Base-Base interactions energy: -560.133 where: short stacking energy: -264.121 Base-Backbone interact. energy: -2.574 local terms energy: -298.579428 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -71.449 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -74.155 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -823.031559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.031559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.198364 (E_RNA) where: Base-Base interactions energy: -538.284 where: short stacking energy: -252.244 Base-Backbone interact. energy: 2.605 local terms energy: -287.519827 where: bonds (distance) C4'-P energy: -54.304 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -727.610318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.610318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.996729 (E_RNA) where: Base-Base interactions energy: -463.239 where: short stacking energy: -229.027 Base-Backbone interact. energy: -0.456 local terms energy: -264.301480 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -749.450354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.450354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.064060 (E_RNA) where: Base-Base interactions energy: -497.428 where: short stacking energy: -218.257 Base-Backbone interact. energy: 0.668 local terms energy: -253.304838 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -688.444906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.444906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.479822 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -196.709 Base-Backbone interact. energy: -2.280 local terms energy: -240.926981 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -65.212 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -619.735208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.735208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.263200 (E_RNA) where: Base-Base interactions energy: -392.304 where: short stacking energy: -178.448 Base-Backbone interact. energy: -1.892 local terms energy: -226.066905 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -57.339 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -583.462837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.807103 (E_RNA) where: Base-Base interactions energy: -352.611 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.580 local terms energy: -230.616481 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -563.754743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165152 (E_RNA) where: Base-Base interactions energy: -352.850 where: short stacking energy: -168.531 Base-Backbone interact. energy: -1.777 local terms energy: -209.538705 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1063.587605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.587605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.552272 (E_RNA) where: Base-Base interactions energy: -707.873 where: short stacking energy: -332.792 Base-Backbone interact. energy: -0.215 local terms energy: -356.464544 where: bonds (distance) C4'-P energy: -66.964 bonds (distance) P-C4' energy: -64.197 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -48.174 tors. eta vs tors. theta energy: -104.872 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1003.240856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.240856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.275890 (E_RNA) where: Base-Base interactions energy: -662.371 where: short stacking energy: -328.551 Base-Backbone interact. energy: -0.946 local terms energy: -339.958487 where: bonds (distance) C4'-P energy: -64.634 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -98.799 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -924.646456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.646456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.933288 (E_RNA) where: Base-Base interactions energy: -612.124 where: short stacking energy: -282.478 Base-Backbone interact. energy: 0.906 local terms energy: -313.714829 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -64.568 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -76.742 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -866.258955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.258955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.574239 (E_RNA) where: Base-Base interactions energy: -570.421 where: short stacking energy: -266.546 Base-Backbone interact. energy: -1.120 local terms energy: -295.033261 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -54.747 flat angles C4'-P-C4' energy: -65.607 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -78.707 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -740.693023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.693023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.918354 (E_RNA) where: Base-Base interactions energy: -470.779 where: short stacking energy: -243.590 Base-Backbone interact. energy: 1.931 local terms energy: -272.070676 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -71.535 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -727.056347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.056347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.411158 (E_RNA) where: Base-Base interactions energy: -458.083 where: short stacking energy: -200.841 Base-Backbone interact. energy: -1.825 local terms energy: -267.502973 where: bonds (distance) C4'-P energy: -49.830 bonds (distance) P-C4' energy: -60.597 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -56.171 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -702.732007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.732007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.668782 (E_RNA) where: Base-Base interactions energy: -455.365 where: short stacking energy: -196.914 Base-Backbone interact. energy: -1.152 local terms energy: -247.152403 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -50.032 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -50.830 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -627.471477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.471477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.889406 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -188.930 Base-Backbone interact. energy: -0.766 local terms energy: -231.584654 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -598.087756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.087756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682996 (E_RNA) where: Base-Base interactions energy: -377.845 where: short stacking energy: -169.888 Base-Backbone interact. energy: 0.581 local terms energy: -221.418472 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -551.354360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.354360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.901455 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -147.878 Base-Backbone interact. energy: -0.627 local terms energy: -177.483729 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1045.914013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.914013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.318829 (E_RNA) where: Base-Base interactions energy: -676.841 where: short stacking energy: -328.788 Base-Backbone interact. energy: -0.744 local terms energy: -368.733987 where: bonds (distance) C4'-P energy: -69.719 bonds (distance) P-C4' energy: -73.917 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -102.655 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -964.748549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.748549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.157348 (E_RNA) where: Base-Base interactions energy: -647.356 where: short stacking energy: -298.830 Base-Backbone interact. energy: -1.757 local terms energy: -316.044347 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -67.741 flat angles P-C4'-P energy: -50.316 tors. eta vs tors. theta energy: -86.350 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -898.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.986319 (E_RNA) where: Base-Base interactions energy: -593.802 where: short stacking energy: -246.953 Base-Backbone interact. energy: -1.746 local terms energy: -303.438353 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -70.877 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -45.065 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -842.886975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.886975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.692810 (E_RNA) where: Base-Base interactions energy: -540.130 where: short stacking energy: -246.885 Base-Backbone interact. energy: -1.008 local terms energy: -302.554800 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -62.545 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -763.326628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.326628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.773227 (E_RNA) where: Base-Base interactions energy: -483.094 where: short stacking energy: -244.906 Base-Backbone interact. energy: 2.070 local terms energy: -282.749430 where: bonds (distance) C4'-P energy: -54.463 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -63.992 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -762.807381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.807381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.123855 (E_RNA) where: Base-Base interactions energy: -492.232 where: short stacking energy: -231.830 Base-Backbone interact. energy: -0.332 local terms energy: -271.559476 where: bonds (distance) C4'-P energy: -64.603 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -59.237 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -700.605134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.605134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.821328 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -204.546 Base-Backbone interact. energy: -0.905 local terms energy: -259.083650 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -663.415480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.415480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.570377 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -180.019 Base-Backbone interact. energy: -1.278 local terms energy: -261.667149 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -62.738 flat angles C4'-P-C4' energy: -67.676 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -553.281773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.281773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625851 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -157.218 Base-Backbone interact. energy: -1.071 local terms energy: -202.750297 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -564.289452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069017 (E_RNA) where: Base-Base interactions energy: -359.136 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.341 local terms energy: -205.592192 where: bonds (distance) C4'-P energy: -49.751 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -36.261 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1021.321062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.321062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.309138 (E_RNA) where: Base-Base interactions energy: -687.482 where: short stacking energy: -327.719 Base-Backbone interact. energy: -1.126 local terms energy: -333.700640 where: bonds (distance) C4'-P energy: -60.831 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -73.916 flat angles P-C4'-P energy: -49.705 tors. eta vs tors. theta energy: -98.782 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -961.947542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.947542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.961397 (E_RNA) where: Base-Base interactions energy: -640.746 where: short stacking energy: -290.481 Base-Backbone interact. energy: -1.056 local terms energy: -321.159486 where: bonds (distance) C4'-P energy: -61.424 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -89.923 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -911.778375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.778375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.242395 (E_RNA) where: Base-Base interactions energy: -606.257 where: short stacking energy: -278.566 Base-Backbone interact. energy: -2.409 local terms energy: -303.576754 where: bonds (distance) C4'-P energy: -58.365 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -66.422 flat angles P-C4'-P energy: -49.469 tors. eta vs tors. theta energy: -78.457 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -843.907445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.907445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.591386 (E_RNA) where: Base-Base interactions energy: -553.553 where: short stacking energy: -256.569 Base-Backbone interact. energy: 0.269 local terms energy: -291.306954 where: bonds (distance) C4'-P energy: -49.913 bonds (distance) P-C4' energy: -63.117 flat angles C4'-P-C4' energy: -68.151 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -75.949 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -764.960669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.960669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.251351 (E_RNA) where: Base-Base interactions energy: -478.392 where: short stacking energy: -222.237 Base-Backbone interact. energy: 2.673 local terms energy: -289.532826 where: bonds (distance) C4'-P energy: -61.721 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -41.328 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -727.559822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.559822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.099308 (E_RNA) where: Base-Base interactions energy: -466.702 where: short stacking energy: -217.672 Base-Backbone interact. energy: -2.233 local terms energy: -259.164601 where: bonds (distance) C4'-P energy: -54.142 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -45.508 tors. eta vs tors. theta energy: -48.148 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: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -673.514649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.514649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.277014 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -188.271 Base-Backbone interact. energy: -1.007 local terms energy: -250.887110 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -67.263 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -655.417992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.417992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.190429 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -197.782 Base-Backbone interact. energy: -0.827 local terms energy: -261.901570 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -594.459805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.459805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982980 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -160.088 Base-Backbone interact. energy: 0.906 local terms energy: -226.232571 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -551.647223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.042085 (E_RNA) where: Base-Base interactions energy: -340.578 where: short stacking energy: -151.014 Base-Backbone interact. energy: 1.740 local terms energy: -214.204501 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -37.364 tors. eta vs tors. theta energy: -27.637 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1015.413516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.413516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.954851 (E_RNA) where: Base-Base interactions energy: -668.791 where: short stacking energy: -327.399 Base-Backbone interact. energy: -1.178 local terms energy: -345.986714 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -69.660 flat angles C4'-P-C4' energy: -69.495 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -95.840 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: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -961.968241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.968241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.016591 (E_RNA) where: Base-Base interactions energy: -647.605 where: short stacking energy: -314.217 Base-Backbone interact. energy: -1.878 local terms energy: -312.533462 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -67.203 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -84.108 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -895.837255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.837255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.206536 (E_RNA) where: Base-Base interactions energy: -593.346 where: short stacking energy: -267.903 Base-Backbone interact. energy: -1.373 local terms energy: -301.487730 where: bonds (distance) C4'-P energy: -61.818 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -855.052446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.052446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.059228 (E_RNA) where: Base-Base interactions energy: -558.151 where: short stacking energy: -293.526 Base-Backbone interact. energy: -0.936 local terms energy: -296.972568 where: bonds (distance) C4'-P energy: -62.590 bonds (distance) P-C4' energy: -52.387 flat angles C4'-P-C4' energy: -70.255 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -68.121 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -786.429446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.429446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.868301 (E_RNA) where: Base-Base interactions energy: -512.352 where: short stacking energy: -232.655 Base-Backbone interact. energy: -0.928 local terms energy: -273.587814 where: bonds (distance) C4'-P energy: -46.985 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -40.977 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -731.750036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.750036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.027399 (E_RNA) where: Base-Base interactions energy: -465.037 where: short stacking energy: -209.051 Base-Backbone interact. energy: -0.669 local terms energy: -266.321437 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -59.550 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -702.580110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.580110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.351022 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -211.482 Base-Backbone interact. energy: -1.209 local terms energy: -257.582770 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -54.487 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -56.568 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -675.881867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.881867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.123542 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -192.034 Base-Backbone interact. energy: -1.092 local terms energy: -260.932260 where: bonds (distance) C4'-P energy: -58.478 bonds (distance) P-C4' energy: -54.752 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -570.878352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227743 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.417 local terms energy: -198.162861 where: bonds (distance) C4'-P energy: -49.053 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -590.246441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.622572 (E_RNA) where: Base-Base interactions energy: -373.953 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.314 local terms energy: -216.356364 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -61.491 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1027.202682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.202682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.426591 (E_RNA) where: Base-Base interactions energy: -673.668 where: short stacking energy: -317.894 Base-Backbone interact. energy: -1.672 local terms energy: -352.085982 where: bonds (distance) C4'-P energy: -61.856 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -74.564 flat angles P-C4'-P energy: -47.764 tors. eta vs tors. theta energy: -96.866 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -945.720116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.720116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.600635 (E_RNA) where: Base-Base interactions energy: -636.268 where: short stacking energy: -289.386 Base-Backbone interact. energy: 0.491 local terms energy: -310.822897 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -68.815 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -82.815 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -904.455589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.455589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.682234 (E_RNA) where: Base-Base interactions energy: -586.293 where: short stacking energy: -281.356 Base-Backbone interact. energy: -0.704 local terms energy: -317.685020 where: bonds (distance) C4'-P energy: -58.050 bonds (distance) P-C4' energy: -65.835 flat angles C4'-P-C4' energy: -68.872 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -75.573 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -844.471467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.471467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.023219 (E_RNA) where: Base-Base interactions energy: -554.319 where: short stacking energy: -257.519 Base-Backbone interact. energy: -1.019 local terms energy: -289.685240 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -792.847962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.847962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.101182 (E_RNA) where: Base-Base interactions energy: -514.050 where: short stacking energy: -253.682 Base-Backbone interact. energy: -0.451 local terms energy: -278.600215 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -61.325 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -68.487 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -740.786075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.786075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.178604 (E_RNA) where: Base-Base interactions energy: -475.763 where: short stacking energy: -214.917 Base-Backbone interact. energy: -0.605 local terms energy: -264.811416 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -66.369 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -704.985281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.985281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.276270 (E_RNA) where: Base-Base interactions energy: -445.865 where: short stacking energy: -204.046 Base-Backbone interact. energy: -1.003 local terms energy: -258.407825 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -666.239952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.239952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.585049 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -183.191 Base-Backbone interact. energy: -0.891 local terms energy: -254.823114 where: bonds (distance) C4'-P energy: -52.359 bonds (distance) P-C4' energy: -60.688 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -584.290624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.290624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.354295 (E_RNA) where: Base-Base interactions energy: -353.885 where: short stacking energy: -164.799 Base-Backbone interact. energy: 0.720 local terms energy: -232.188918 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -40.292 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: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -583.545477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.545477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.011154 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.722 local terms energy: -208.698692 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -53.012 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1028.873007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.873007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.296478 (E_RNA) where: Base-Base interactions energy: -694.871 where: short stacking energy: -311.332 Base-Backbone interact. energy: -1.341 local terms energy: -334.084969 where: bonds (distance) C4'-P energy: -55.657 bonds (distance) P-C4' energy: -63.941 flat angles C4'-P-C4' energy: -72.815 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -93.479 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: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -948.183209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.183209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.548579 (E_RNA) where: Base-Base interactions energy: -631.061 where: short stacking energy: -289.099 Base-Backbone interact. energy: -0.771 local terms energy: -316.717236 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -68.945 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -87.401 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -871.453526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.453526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.658948 (E_RNA) where: Base-Base interactions energy: -570.690 where: short stacking energy: -291.117 Base-Backbone interact. energy: 1.039 local terms energy: -302.007664 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -63.007 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -80.001 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -880.924728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.924728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.016964 (E_RNA) where: Base-Base interactions energy: -561.072 where: short stacking energy: -278.978 Base-Backbone interact. energy: 0.062 local terms energy: -321.007364 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -63.605 flat angles C4'-P-C4' energy: -68.275 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -80.368 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -787.911220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.911220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.037683 (E_RNA) where: Base-Base interactions energy: -517.300 where: short stacking energy: -240.100 Base-Backbone interact. energy: -0.618 local terms energy: -270.119030 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -62.441 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -730.613210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.613210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.900071 (E_RNA) where: Base-Base interactions energy: -458.449 where: short stacking energy: -209.605 Base-Backbone interact. energy: -1.724 local terms energy: -270.726547 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -38.312 tors. eta vs tors. theta energy: -53.033 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -711.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.476237 (E_RNA) where: Base-Base interactions energy: -454.369 where: short stacking energy: -190.998 Base-Backbone interact. energy: -1.747 local terms energy: -255.359731 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -67.650 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -44.797 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -636.897984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.897984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.249144 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.170 local terms energy: -247.720401 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -59.063 flat angles C4'-P-C4' energy: -53.899 flat angles P-C4'-P energy: -44.462 tors. eta vs tors. theta energy: -43.379 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -618.048421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.048421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.190234 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -162.293 Base-Backbone interact. energy: -0.824 local terms energy: -227.255676 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -64.258 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -578.787170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.787170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.150578 (E_RNA) where: Base-Base interactions energy: -358.997 where: short stacking energy: -142.514 Base-Backbone interact. energy: -2.373 local terms energy: -217.780975 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -33.392 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1045.036629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.036629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.154801 (E_RNA) where: Base-Base interactions energy: -687.660 where: short stacking energy: -304.379 Base-Backbone interact. energy: -2.368 local terms energy: -356.127097 where: bonds (distance) C4'-P energy: -75.812 bonds (distance) P-C4' energy: -66.399 flat angles C4'-P-C4' energy: -71.498 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -964.768220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.768220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.436067 (E_RNA) where: Base-Base interactions energy: -621.977 where: short stacking energy: -300.990 Base-Backbone interact. energy: -2.630 local terms energy: -340.829244 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -49.111 tors. eta vs tors. theta energy: -90.905 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -879.224768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.224768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.519769 (E_RNA) where: Base-Base interactions energy: -592.749 where: short stacking energy: -273.613 Base-Backbone interact. energy: -1.733 local terms energy: -285.037727 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -868.965865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.965865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.163449 (E_RNA) where: Base-Base interactions energy: -565.840 where: short stacking energy: -281.882 Base-Backbone interact. energy: -0.606 local terms energy: -302.717626 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -48.218 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -776.567526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.567526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.318124 (E_RNA) where: Base-Base interactions energy: -496.291 where: short stacking energy: -240.401 Base-Backbone interact. energy: 5.962 local terms energy: -286.989078 where: bonds (distance) C4'-P energy: -60.767 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -65.701 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: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -728.649721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.649721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.994171 (E_RNA) where: Base-Base interactions energy: -450.996 where: short stacking energy: -214.087 Base-Backbone interact. energy: 0.279 local terms energy: -278.276348 where: bonds (distance) C4'-P energy: -65.607 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -54.014 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -695.406343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.406343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.698564 (E_RNA) where: Base-Base interactions energy: -448.715 where: short stacking energy: -213.833 Base-Backbone interact. energy: 0.667 local terms energy: -247.649998 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -56.923 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -654.097042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.097042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.421121 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -186.383 Base-Backbone interact. energy: -1.780 local terms energy: -253.915372 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -629.722065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.722065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.387985 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -186.768 Base-Backbone interact. energy: -0.820 local terms energy: -240.106696 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -588.287916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850013 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -179.438 Base-Backbone interact. energy: 0.237 local terms energy: -211.088344 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1019.356663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.356663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.606818 (E_RNA) where: Base-Base interactions energy: -675.252 where: short stacking energy: -310.003 Base-Backbone interact. energy: -3.456 local terms energy: -340.899013 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -67.821 flat angles P-C4'-P energy: -53.121 tors. eta vs tors. theta energy: -94.604 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -971.205074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.205074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.683629 (E_RNA) where: Base-Base interactions energy: -639.923 where: short stacking energy: -306.814 Base-Backbone interact. energy: -0.791 local terms energy: -330.969119 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -94.531 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -884.904623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.904623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.954617 (E_RNA) where: Base-Base interactions energy: -586.316 where: short stacking energy: -272.339 Base-Backbone interact. energy: -0.768 local terms energy: -298.870561 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -845.490823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.490823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.689277 (E_RNA) where: Base-Base interactions energy: -557.188 where: short stacking energy: -260.704 Base-Backbone interact. energy: -1.724 local terms energy: -286.776895 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -783.706102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.706102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.100818 (E_RNA) where: Base-Base interactions energy: -501.683 where: short stacking energy: -219.324 Base-Backbone interact. energy: -0.294 local terms energy: -282.124211 where: bonds (distance) C4'-P energy: -57.979 bonds (distance) P-C4' energy: -60.758 flat angles C4'-P-C4' energy: -65.387 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -691.547429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.547429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.877733 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -191.824 Base-Backbone interact. energy: -1.690 local terms energy: -253.649217 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -36.919 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -675.295172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.295172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.951944 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -182.522 Base-Backbone interact. energy: -0.819 local terms energy: -271.370262 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -61.686 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -653.333998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.333998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.881664 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -186.555 Base-Backbone interact. energy: 1.534 local terms energy: -251.733609 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -65.225 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -576.893080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.893080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455514 (E_RNA) where: Base-Base interactions energy: -339.929 where: short stacking energy: -151.322 Base-Backbone interact. energy: -2.224 local terms energy: -235.302007 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -55.123 flat angles C4'-P-C4' energy: -58.327 flat angles P-C4'-P energy: -33.993 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -589.074512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541309 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -167.759 Base-Backbone interact. energy: 1.159 local terms energy: -225.892905 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1045.651540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.651540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.877623 (E_RNA) where: Base-Base interactions energy: -690.460 where: short stacking energy: -312.658 Base-Backbone interact. energy: -1.874 local terms energy: -353.542964 where: bonds (distance) C4'-P energy: -67.468 bonds (distance) P-C4' energy: -62.247 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -50.079 tors. eta vs tors. theta energy: -99.894 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -979.358842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.358842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.946912 (E_RNA) where: Base-Base interactions energy: -621.372 where: short stacking energy: -301.081 Base-Backbone interact. energy: -0.722 local terms energy: -357.853221 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -76.654 flat angles C4'-P-C4' energy: -70.446 flat angles P-C4'-P energy: -53.805 tors. eta vs tors. theta energy: -98.472 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -920.652365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.652365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.732388 (E_RNA) where: Base-Base interactions energy: -603.918 where: short stacking energy: -278.362 Base-Backbone interact. energy: -1.612 local terms energy: -316.202309 where: bonds (distance) C4'-P energy: -61.113 bonds (distance) P-C4' energy: -67.557 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -85.073 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -834.623965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.623965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.774934 (E_RNA) where: Base-Base interactions energy: -537.822 where: short stacking energy: -278.390 Base-Backbone interact. energy: -0.584 local terms energy: -296.368194 where: bonds (distance) C4'-P energy: -53.925 bonds (distance) P-C4' energy: -67.551 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -45.468 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -758.451210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.451210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.151523 (E_RNA) where: Base-Base interactions energy: -483.323 where: short stacking energy: -224.440 Base-Backbone interact. energy: -0.855 local terms energy: -274.973146 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -64.264 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -678.200991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.200991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.890186 (E_RNA) where: Base-Base interactions energy: -432.889 where: short stacking energy: -191.633 Base-Backbone interact. energy: -1.096 local terms energy: -244.904782 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -697.159990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.159990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.086039 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -203.226 Base-Backbone interact. energy: -2.665 local terms energy: -252.963247 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -51.062 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -638.775060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.775060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.460442 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -198.204 Base-Backbone interact. energy: 0.722 local terms energy: -221.022916 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -42.636 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: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -614.478004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.478004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.080912 (E_RNA) where: Base-Base interactions energy: -380.885 where: short stacking energy: -180.946 Base-Backbone interact. energy: 0.576 local terms energy: -234.772554 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -560.653440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.476873 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -145.090 Base-Backbone interact. energy: -0.686 local terms energy: -209.434208 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -19.231 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1044.139271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.139271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.563549 (E_RNA) where: Base-Base interactions energy: -697.433 where: short stacking energy: -314.955 Base-Backbone interact. energy: -1.154 local terms energy: -345.976412 where: bonds (distance) C4'-P energy: -58.777 bonds (distance) P-C4' energy: -65.923 flat angles C4'-P-C4' energy: -74.795 flat angles P-C4'-P energy: -50.964 tors. eta vs tors. theta energy: -95.518 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -954.605127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.605127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.945133 (E_RNA) where: Base-Base interactions energy: -617.507 where: short stacking energy: -303.448 Base-Backbone interact. energy: -0.441 local terms energy: -336.997165 where: bonds (distance) C4'-P energy: -68.751 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -72.720 flat angles P-C4'-P energy: -47.267 tors. eta vs tors. theta energy: -89.074 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -869.254084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.254084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.349298 (E_RNA) where: Base-Base interactions energy: -556.705 where: short stacking energy: -263.394 Base-Backbone interact. energy: -0.493 local terms energy: -313.151395 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -66.454 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -86.904 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -849.958850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.958850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.847456 (E_RNA) where: Base-Base interactions energy: -549.285 where: short stacking energy: -251.351 Base-Backbone interact. energy: -2.423 local terms energy: -299.139344 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -69.866 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -809.780783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.780783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.051612 (E_RNA) where: Base-Base interactions energy: -523.046 where: short stacking energy: -251.328 Base-Backbone interact. energy: -0.554 local terms energy: -286.452105 where: bonds (distance) C4'-P energy: -54.867 bonds (distance) P-C4' energy: -59.474 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -700.796282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.796282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.199156 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -195.965 Base-Backbone interact. energy: 0.842 local terms energy: -259.859904 where: bonds (distance) C4'-P energy: -55.259 bonds (distance) P-C4' energy: -59.212 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -44.450 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -649.870184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.870184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.120922 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -185.559 Base-Backbone interact. energy: -1.394 local terms energy: -222.632481 where: bonds (distance) C4'-P energy: -46.063 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -648.710079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.710079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.132376 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -179.692 Base-Backbone interact. energy: -1.037 local terms energy: -254.442180 where: bonds (distance) C4'-P energy: -50.765 bonds (distance) P-C4' energy: -57.228 flat angles C4'-P-C4' energy: -59.184 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -607.026640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.026640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182871 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.902 local terms energy: -239.489994 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -50.313 flat angles C4'-P-C4' energy: -61.330 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -36.423 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: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -546.816067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.441922 (E_RNA) where: Base-Base interactions energy: -337.704 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.925 local terms energy: -208.813135 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1053.314773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.314773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.728164 (E_RNA) where: Base-Base interactions energy: -706.276 where: short stacking energy: -299.783 Base-Backbone interact. energy: -0.015 local terms energy: -347.437300 where: bonds (distance) C4'-P energy: -65.480 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -68.928 flat angles P-C4'-P energy: -54.417 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -955.660574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.660574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.818595 (E_RNA) where: Base-Base interactions energy: -613.142 where: short stacking energy: -299.613 Base-Backbone interact. energy: -0.220 local terms energy: -342.456880 where: bonds (distance) C4'-P energy: -65.966 bonds (distance) P-C4' energy: -58.503 flat angles C4'-P-C4' energy: -74.725 flat angles P-C4'-P energy: -48.164 tors. eta vs tors. theta energy: -95.099 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -880.248962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.248962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.633754 (E_RNA) where: Base-Base interactions energy: -590.875 where: short stacking energy: -279.331 Base-Backbone interact. energy: -1.120 local terms energy: -288.638553 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -60.425 flat angles C4'-P-C4' energy: -72.862 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -822.504233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.504233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.547189 (E_RNA) where: Base-Base interactions energy: -522.644 where: short stacking energy: -258.215 Base-Backbone interact. energy: -0.395 local terms energy: -300.507995 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -65.964 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -51.438 tors. eta vs tors. theta energy: -67.196 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -796.472161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.472161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.998446 (E_RNA) where: Base-Base interactions energy: -496.530 where: short stacking energy: -237.254 Base-Backbone interact. energy: -1.605 local terms energy: -298.863210 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -719.730338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.730338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.300405 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -204.340 Base-Backbone interact. energy: -0.654 local terms energy: -272.679816 where: bonds (distance) C4'-P energy: -64.391 bonds (distance) P-C4' energy: -55.759 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -670.680563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.680563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.581905 (E_RNA) where: Base-Base interactions energy: -392.477 where: short stacking energy: -197.310 Base-Backbone interact. energy: 2.769 local terms energy: -281.874261 where: bonds (distance) C4'-P energy: -47.856 bonds (distance) P-C4' energy: -66.716 flat angles C4'-P-C4' energy: -68.384 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -55.106 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -629.394847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.394847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.776890 (E_RNA) where: Base-Base interactions energy: -396.286 where: short stacking energy: -200.437 Base-Backbone interact. energy: 0.296 local terms energy: -233.786738 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -626.443659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.443659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.027113 (E_RNA) where: Base-Base interactions energy: -378.730 where: short stacking energy: -163.087 Base-Backbone interact. energy: -1.048 local terms energy: -247.249136 where: bonds (distance) C4'-P energy: -53.840 bonds (distance) P-C4' energy: -67.219 flat angles C4'-P-C4' energy: -58.904 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -562.520658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.520658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880895 (E_RNA) where: Base-Base interactions energy: -343.708 where: short stacking energy: -160.988 Base-Backbone interact. energy: -1.878 local terms energy: -217.294319 where: bonds (distance) C4'-P energy: -52.060 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1051.545259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.545259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.912511 (E_RNA) where: Base-Base interactions energy: -701.246 where: short stacking energy: -324.423 Base-Backbone interact. energy: 1.288 local terms energy: -351.954716 where: bonds (distance) C4'-P energy: -67.896 bonds (distance) P-C4' energy: -63.707 flat angles C4'-P-C4' energy: -76.436 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -93.132 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -963.948584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.948584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.358194 (E_RNA) where: Base-Base interactions energy: -632.311 where: short stacking energy: -292.099 Base-Backbone interact. energy: -2.634 local terms energy: -329.413175 where: bonds (distance) C4'-P energy: -58.143 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -75.822 flat angles P-C4'-P energy: -54.511 tors. eta vs tors. theta energy: -84.198 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -871.922111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.207510 (E_RNA) where: Base-Base interactions energy: -570.301 where: short stacking energy: -254.177 Base-Backbone interact. energy: -0.944 local terms energy: -300.962152 where: bonds (distance) C4'-P energy: -56.357 bonds (distance) P-C4' energy: -64.654 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -45.437 tors. eta vs tors. theta energy: -71.360 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -812.030090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.030090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.642998 (E_RNA) where: Base-Base interactions energy: -524.373 where: short stacking energy: -262.694 Base-Backbone interact. energy: -1.011 local terms energy: -287.258717 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -60.487 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -74.330 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -768.733256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.733256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.062778 (E_RNA) where: Base-Base interactions energy: -497.883 where: short stacking energy: -255.362 Base-Backbone interact. energy: -0.087 local terms energy: -271.092555 where: bonds (distance) C4'-P energy: -52.476 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -53.795 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -709.276765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.276765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.456468 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -207.866 Base-Backbone interact. energy: 1.210 local terms energy: -276.569371 where: bonds (distance) C4'-P energy: -53.045 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -50.847 tors. eta vs tors. theta energy: -56.824 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -678.474396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.474396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.879518 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -207.920 Base-Backbone interact. energy: 2.127 local terms energy: -246.709377 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -53.050 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -647.616935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.616935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.052227 (E_RNA) where: Base-Base interactions energy: -408.541 where: short stacking energy: -201.799 Base-Backbone interact. energy: 5.068 local terms energy: -244.578849 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -54.731 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -56.608 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -598.652759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.652759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653796 (E_RNA) where: Base-Base interactions energy: -380.370 where: short stacking energy: -168.720 Base-Backbone interact. energy: -1.354 local terms energy: -217.929483 where: bonds (distance) C4'-P energy: -52.423 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -29.972 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: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -506.379829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.379829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884124 (E_RNA) where: Base-Base interactions energy: -297.207 where: short stacking energy: -142.696 Base-Backbone interact. energy: 1.306 local terms energy: -213.983302 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -57.427 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -26.973 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1048.211606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.211606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.483278 (E_RNA) where: Base-Base interactions energy: -710.293 where: short stacking energy: -317.175 Base-Backbone interact. energy: -1.427 local terms energy: -336.762601 where: bonds (distance) C4'-P energy: -60.467 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -78.045 flat angles P-C4'-P energy: -53.762 tors. eta vs tors. theta energy: -88.461 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -955.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.389170 (E_RNA) where: Base-Base interactions energy: -629.828 where: short stacking energy: -291.095 Base-Backbone interact. energy: -0.468 local terms energy: -325.093759 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -61.307 flat angles C4'-P-C4' energy: -71.707 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -84.458 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -902.189085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.189085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.240323 (E_RNA) where: Base-Base interactions energy: -590.956 where: short stacking energy: -273.241 Base-Backbone interact. energy: -0.494 local terms energy: -311.790294 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -68.033 flat angles C4'-P-C4' energy: -74.871 flat angles P-C4'-P energy: -41.276 tors. eta vs tors. theta energy: -79.223 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -817.311632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.311632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.929891 (E_RNA) where: Base-Base interactions energy: -522.250 where: short stacking energy: -231.574 Base-Backbone interact. energy: -0.541 local terms energy: -295.139457 where: bonds (distance) C4'-P energy: -67.136 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -71.099 flat angles P-C4'-P energy: -38.625 tors. eta vs tors. theta energy: -53.629 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -774.747211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.747211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.320773 (E_RNA) where: Base-Base interactions energy: -497.385 where: short stacking energy: -229.623 Base-Backbone interact. energy: -0.715 local terms energy: -277.220686 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -42.569 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -719.993402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.993402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.588936 (E_RNA) where: Base-Base interactions energy: -452.220 where: short stacking energy: -218.038 Base-Backbone interact. energy: 0.149 local terms energy: -268.518471 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -68.074 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -39.109 tors. eta vs tors. theta energy: -59.191 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -655.474560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.474560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.071245 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -201.996 Base-Backbone interact. energy: -1.157 local terms energy: -240.705612 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -660.327043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.327043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.269659 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.666 local terms energy: -259.959916 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -67.317 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -38.316 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -559.550777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235272 (E_RNA) where: Base-Base interactions energy: -343.213 where: short stacking energy: -158.542 Base-Backbone interact. energy: 1.102 local terms energy: -218.124007 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -562.686265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458556 (E_RNA) where: Base-Base interactions energy: -348.027 where: short stacking energy: -154.749 Base-Backbone interact. energy: 0.817 local terms energy: -216.248933 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -58.712 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -27.991 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: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1054.407489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.407489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.906832 (E_RNA) where: Base-Base interactions energy: -710.514 where: short stacking energy: -311.745 Base-Backbone interact. energy: -0.191 local terms energy: -344.201099 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -66.482 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -51.519 tors. eta vs tors. theta energy: -89.317 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -950.630715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.630715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.356243 (E_RNA) where: Base-Base interactions energy: -634.386 where: short stacking energy: -311.778 Base-Backbone interact. energy: 0.259 local terms energy: -317.229367 where: bonds (distance) C4'-P energy: -50.230 bonds (distance) P-C4' energy: -59.563 flat angles C4'-P-C4' energy: -66.860 flat angles P-C4'-P energy: -47.072 tors. eta vs tors. theta energy: -93.505 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -893.631601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.631601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.155733 (E_RNA) where: Base-Base interactions energy: -581.461 where: short stacking energy: -271.816 Base-Backbone interact. energy: -0.353 local terms energy: -312.341009 where: bonds (distance) C4'-P energy: -62.730 bonds (distance) P-C4' energy: -61.733 flat angles C4'-P-C4' energy: -66.883 flat angles P-C4'-P energy: -45.995 tors. eta vs tors. theta energy: -75.000 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -838.104457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.104457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.725692 (E_RNA) where: Base-Base interactions energy: -535.013 where: short stacking energy: -241.148 Base-Backbone interact. energy: -0.444 local terms energy: -303.268718 where: bonds (distance) C4'-P energy: -51.662 bonds (distance) P-C4' energy: -71.978 flat angles C4'-P-C4' energy: -68.592 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -70.250 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -775.516554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.516554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.336831 (E_RNA) where: Base-Base interactions energy: -498.041 where: short stacking energy: -228.319 Base-Backbone interact. energy: -0.638 local terms energy: -277.658311 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -63.932 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -734.230226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.230226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.509767 (E_RNA) where: Base-Base interactions energy: -477.749 where: short stacking energy: -214.726 Base-Backbone interact. energy: -2.221 local terms energy: -254.539147 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -55.494 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -681.692427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.692427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.090580 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -191.687 Base-Backbone interact. energy: 2.340 local terms energy: -256.347293 where: bonds (distance) C4'-P energy: -61.268 bonds (distance) P-C4' energy: -63.771 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -598.065153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.065153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159292 (E_RNA) where: Base-Base interactions energy: -369.816 where: short stacking energy: -180.025 Base-Backbone interact. energy: -1.087 local terms energy: -229.256350 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -29.626 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: 135 Temperature: 1.300000 Total energy: -605.497092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.497092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056044 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -173.660 Base-Backbone interact. energy: -1.004 local terms energy: -228.285735 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -591.515026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.015819 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -151.341 Base-Backbone interact. energy: 0.436 local terms energy: -240.547893 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1044.351880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.351880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.004589 (E_RNA) where: Base-Base interactions energy: -705.308 where: short stacking energy: -329.142 Base-Backbone interact. energy: -0.638 local terms energy: -339.058806 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -68.268 flat angles P-C4'-P energy: -53.400 tors. eta vs tors. theta energy: -102.747 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -951.297647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.297647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.402956 (E_RNA) where: Base-Base interactions energy: -619.907 where: short stacking energy: -303.636 Base-Backbone interact. energy: -1.024 local terms energy: -330.471505 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -63.100 flat angles C4'-P-C4' energy: -69.033 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -90.756 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -890.178703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.178703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.436205 (E_RNA) where: Base-Base interactions energy: -571.535 where: short stacking energy: -268.590 Base-Backbone interact. energy: -1.361 local terms energy: -317.539539 where: bonds (distance) C4'-P energy: -66.329 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -60.337 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -77.919 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -831.520648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.709483 (E_RNA) where: Base-Base interactions energy: -540.990 where: short stacking energy: -239.359 Base-Backbone interact. energy: -2.266 local terms energy: -288.453959 where: bonds (distance) C4'-P energy: -55.608 bonds (distance) P-C4' energy: -59.541 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -739.622379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.622379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.237110 (E_RNA) where: Base-Base interactions energy: -470.972 where: short stacking energy: -235.612 Base-Backbone interact. energy: 0.296 local terms energy: -269.560372 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -63.705 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -755.607942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.607942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.086409 (E_RNA) where: Base-Base interactions energy: -499.742 where: short stacking energy: -216.210 Base-Backbone interact. energy: -0.540 local terms energy: -255.804963 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -66.758 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -48.088 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: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -689.095002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.095002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.463708 (E_RNA) where: Base-Base interactions energy: -438.971 where: short stacking energy: -225.252 Base-Backbone interact. energy: -1.578 local terms energy: -248.913938 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -597.457266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.457266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996117 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -181.437 Base-Backbone interact. energy: -1.207 local terms energy: -221.395776 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -61.061 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -32.834 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: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -583.926677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.926677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.094937 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -183.779 Base-Backbone interact. energy: 4.176 local terms energy: -222.258616 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -619.960590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.960590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.336928 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -188.729 Base-Backbone interact. energy: -0.817 local terms energy: -231.324544 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1036.416373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.416373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.578173 (E_RNA) where: Base-Base interactions energy: -687.431 where: short stacking energy: -317.103 Base-Backbone interact. energy: 0.070 local terms energy: -349.217108 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -72.521 flat angles C4'-P-C4' energy: -76.841 flat angles P-C4'-P energy: -46.484 tors. eta vs tors. theta energy: -97.366 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -969.371036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.371036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.634776 (E_RNA) where: Base-Base interactions energy: -632.446 where: short stacking energy: -300.116 Base-Backbone interact. energy: -1.400 local terms energy: -335.788706 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -67.188 flat angles C4'-P-C4' energy: -72.663 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -84.093 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -909.177779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.177779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.170372 (E_RNA) where: Base-Base interactions energy: -588.942 where: short stacking energy: -280.052 Base-Backbone interact. energy: -1.503 local terms energy: -319.725531 where: bonds (distance) C4'-P energy: -58.433 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -75.260 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -81.628 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -825.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.744999 (E_RNA) where: Base-Base interactions energy: -542.151 where: short stacking energy: -256.987 Base-Backbone interact. energy: -0.684 local terms energy: -282.910164 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -66.373 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -76.682 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -775.474846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.752875 (E_RNA) where: Base-Base interactions energy: -497.767 where: short stacking energy: -241.776 Base-Backbone interact. energy: -1.713 local terms energy: -276.272418 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -74.972 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -781.058545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.058545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.805323 (E_RNA) where: Base-Base interactions energy: -507.165 where: short stacking energy: -225.599 Base-Backbone interact. energy: -1.429 local terms energy: -273.210483 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -68.095 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: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -663.529538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.529538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.680833 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -213.495 Base-Backbone interact. energy: -0.855 local terms energy: -232.608370 where: bonds (distance) C4'-P energy: -49.934 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -638.567874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.567874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.332628 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -191.055 Base-Backbone interact. energy: 0.850 local terms energy: -245.388633 where: bonds (distance) C4'-P energy: -62.578 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -595.613910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854834 (E_RNA) where: Base-Base interactions energy: -372.148 where: short stacking energy: -165.722 Base-Backbone interact. energy: -1.476 local terms energy: -222.230321 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -30.904 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -611.018204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.018204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.037340 (E_RNA) where: Base-Base interactions energy: -388.995 where: short stacking energy: -174.744 Base-Backbone interact. energy: 1.551 local terms energy: -224.593092 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -38.359 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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1040.361247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.361247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.652749 (E_RNA) where: Base-Base interactions energy: -685.144 where: short stacking energy: -319.450 Base-Backbone interact. energy: -0.104 local terms energy: -355.404478 where: bonds (distance) C4'-P energy: -66.135 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -79.022 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -98.293 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -974.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.623403 (E_RNA) where: Base-Base interactions energy: -647.775 where: short stacking energy: -306.909 Base-Backbone interact. energy: -0.952 local terms energy: -326.896308 where: bonds (distance) C4'-P energy: -62.967 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -97.206 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -916.059016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.059016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.101862 (E_RNA) where: Base-Base interactions energy: -599.492 where: short stacking energy: -279.435 Base-Backbone interact. energy: -1.101 local terms energy: -315.508852 where: bonds (distance) C4'-P energy: -53.950 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -69.830 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -80.308 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -804.319741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.319741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.842420 (E_RNA) where: Base-Base interactions energy: -506.565 where: short stacking energy: -259.472 Base-Backbone interact. energy: -0.395 local terms energy: -297.882407 where: bonds (distance) C4'-P energy: -68.110 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -70.349 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -813.968573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.968573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.120849 (E_RNA) where: Base-Base interactions energy: -538.199 where: short stacking energy: -259.905 Base-Backbone interact. energy: -1.503 local terms energy: -274.418705 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -72.710 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -754.514983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.514983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.028297 (E_RNA) where: Base-Base interactions energy: -487.470 where: short stacking energy: -238.169 Base-Backbone interact. energy: -0.116 local terms energy: -267.442430 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -67.803 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -665.012865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.012865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.149144 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -184.375 Base-Backbone interact. energy: -0.754 local terms energy: -267.731644 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -60.448 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -614.063233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.063233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.655424 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -174.429 Base-Backbone interact. energy: 0.849 local terms energy: -222.949469 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -50.590 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: 138 Temperature: 1.300000 Total energy: -565.193620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854184 (E_RNA) where: Base-Base interactions energy: -354.340 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.108 local terms energy: -211.406255 where: bonds (distance) C4'-P energy: -51.130 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -560.819498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.819498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.805823 (E_RNA) where: Base-Base interactions energy: -360.765 where: short stacking energy: -158.710 Base-Backbone interact. energy: -2.036 local terms energy: -199.004863 where: bonds (distance) C4'-P energy: -56.614 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1013.048744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.048744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.460323 (E_RNA) where: Base-Base interactions energy: -672.032 where: short stacking energy: -320.947 Base-Backbone interact. energy: -2.011 local terms energy: -339.417240 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -74.332 flat angles P-C4'-P energy: -50.387 tors. eta vs tors. theta energy: -87.303 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -983.747323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.747323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.990261 (E_RNA) where: Base-Base interactions energy: -649.474 where: short stacking energy: -299.002 Base-Backbone interact. energy: -1.112 local terms energy: -333.404004 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -58.300 flat angles C4'-P-C4' energy: -70.669 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -94.635 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -902.536222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.536222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.828737 (E_RNA) where: Base-Base interactions energy: -586.857 where: short stacking energy: -263.757 Base-Backbone interact. energy: -2.631 local terms energy: -313.341112 where: bonds (distance) C4'-P energy: -58.860 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -66.656 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -76.290 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -828.173171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.173171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.954100 (E_RNA) where: Base-Base interactions energy: -531.340 where: short stacking energy: -239.819 Base-Backbone interact. energy: -1.860 local terms energy: -295.754241 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -69.068 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: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -757.045232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.045232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.307232 (E_RNA) where: Base-Base interactions energy: -466.068 where: short stacking energy: -224.178 Base-Backbone interact. energy: -1.563 local terms energy: -289.676182 where: bonds (distance) C4'-P energy: -68.243 bonds (distance) P-C4' energy: -61.022 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -753.303988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.855264 (E_RNA) where: Base-Base interactions energy: -474.512 where: short stacking energy: -232.927 Base-Backbone interact. energy: -0.801 local terms energy: -278.542367 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -693.598975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.598975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.933043 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -201.829 Base-Backbone interact. energy: -2.044 local terms energy: -260.249909 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -69.910 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -56.387 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -612.617665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.617665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.932626 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -178.379 Base-Backbone interact. energy: 2.233 local terms energy: -235.239979 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -47.389 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: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -575.325222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.325222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.699979 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -153.275 Base-Backbone interact. energy: 0.090 local terms energy: -230.545659 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -561.538821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.538821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.963671 (E_RNA) where: Base-Base interactions energy: -341.389 where: short stacking energy: -150.255 Base-Backbone interact. energy: 0.832 local terms energy: -221.406757 where: bonds (distance) C4'-P energy: -51.728 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -994.510650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.510650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.561839 (E_RNA) where: Base-Base interactions energy: -644.824 where: short stacking energy: -310.463 Base-Backbone interact. energy: -0.253 local terms energy: -349.484557 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -71.381 flat angles C4'-P-C4' energy: -78.286 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1000.053567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.053567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.358057 (E_RNA) where: Base-Base interactions energy: -665.733 where: short stacking energy: -311.225 Base-Backbone interact. energy: -3.571 local terms energy: -331.054237 where: bonds (distance) C4'-P energy: -57.272 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -53.030 tors. eta vs tors. theta energy: -93.383 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -887.036502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.036502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.098083 (E_RNA) where: Base-Base interactions energy: -582.344 where: short stacking energy: -247.069 Base-Backbone interact. energy: -1.967 local terms energy: -302.786947 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -57.757 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -70.486 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -850.700851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.700851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.025837 (E_RNA) where: Base-Base interactions energy: -544.488 where: short stacking energy: -267.855 Base-Backbone interact. energy: -0.399 local terms energy: -306.139031 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -58.808 flat angles C4'-P-C4' energy: -71.796 flat angles P-C4'-P energy: -46.201 tors. eta vs tors. theta energy: -81.284 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -757.781616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.781616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.976784 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -230.995 Base-Backbone interact. energy: -0.814 local terms energy: -265.855932 where: bonds (distance) C4'-P energy: -63.030 bonds (distance) P-C4' energy: -58.549 flat angles C4'-P-C4' energy: -51.231 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -729.352953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.352953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.174476 (E_RNA) where: Base-Base interactions energy: -456.803 where: short stacking energy: -224.069 Base-Backbone interact. energy: 0.315 local terms energy: -273.686940 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -64.438 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -59.033 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: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -694.930856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.930856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.223367 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -208.855 Base-Backbone interact. energy: -0.012 local terms energy: -255.860052 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -66.656 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -667.157576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.157576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.460955 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -203.682 Base-Backbone interact. energy: 0.835 local terms energy: -249.555646 where: bonds (distance) C4'-P energy: -51.413 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -590.086388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.086388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.836870 (E_RNA) where: Base-Base interactions energy: -378.703 where: short stacking energy: -176.133 Base-Backbone interact. energy: 1.329 local terms energy: -213.462432 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -39.081 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -593.392638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725097 (E_RNA) where: Base-Base interactions energy: -379.272 where: short stacking energy: -177.154 Base-Backbone interact. energy: -1.518 local terms energy: -212.934598 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -57.415 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -995.028388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.028388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.224015 (E_RNA) where: Base-Base interactions energy: -664.509 where: short stacking energy: -302.307 Base-Backbone interact. energy: -0.177 local terms energy: -330.538516 where: bonds (distance) C4'-P energy: -64.663 bonds (distance) P-C4' energy: -65.210 flat angles C4'-P-C4' energy: -72.814 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1003.311438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.311438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.803606 (E_RNA) where: Base-Base interactions energy: -677.806 where: short stacking energy: -301.492 Base-Backbone interact. energy: -0.222 local terms energy: -325.775624 where: bonds (distance) C4'-P energy: -60.977 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -69.313 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -90.073 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -861.472747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.472747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.867283 (E_RNA) where: Base-Base interactions energy: -534.920 where: short stacking energy: -253.126 Base-Backbone interact. energy: -1.607 local terms energy: -325.340087 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -68.925 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -55.069 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -834.306584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.306584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.083652 (E_RNA) where: Base-Base interactions energy: -538.744 where: short stacking energy: -257.187 Base-Backbone interact. energy: -0.951 local terms energy: -295.388257 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -47.210 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -728.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.621942 (E_RNA) where: Base-Base interactions energy: -465.506 where: short stacking energy: -210.220 Base-Backbone interact. energy: -0.908 local terms energy: -262.208317 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -68.767 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -726.599533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.599533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.086249 (E_RNA) where: Base-Base interactions energy: -451.306 where: short stacking energy: -206.510 Base-Backbone interact. energy: -1.952 local terms energy: -274.828349 where: bonds (distance) C4'-P energy: -62.746 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -48.052 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -696.161249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.161249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.273644 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -207.240 Base-Backbone interact. energy: -0.787 local terms energy: -252.493842 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -68.946 flat angles C4'-P-C4' energy: -58.299 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -619.862372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.862372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.528761 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.344 local terms energy: -244.851869 where: bonds (distance) C4'-P energy: -58.401 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -539.801519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.801519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.291453 (E_RNA) where: Base-Base interactions energy: -338.113 where: short stacking energy: -149.634 Base-Backbone interact. energy: -2.357 local terms energy: -199.821419 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -551.886245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.886245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.024954 (E_RNA) where: Base-Base interactions energy: -346.502 where: short stacking energy: -165.913 Base-Backbone interact. energy: -1.428 local terms energy: -205.094932 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -33.570 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: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1051.620232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.620232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.887886 (E_RNA) where: Base-Base interactions energy: -699.055 where: short stacking energy: -330.811 Base-Backbone interact. energy: -2.635 local terms energy: -350.197548 where: bonds (distance) C4'-P energy: -61.572 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -78.968 flat angles P-C4'-P energy: -47.876 tors. eta vs tors. theta energy: -97.888 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -999.944234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.944234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.554594 (E_RNA) where: Base-Base interactions energy: -666.999 where: short stacking energy: -307.658 Base-Backbone interact. energy: -1.082 local terms energy: -332.473529 where: bonds (distance) C4'-P energy: -62.813 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -71.739 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -94.955 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -873.423308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.423308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.847113 (E_RNA) where: Base-Base interactions energy: -570.174 where: short stacking energy: -274.338 Base-Backbone interact. energy: -1.352 local terms energy: -302.320903 where: bonds (distance) C4'-P energy: -64.570 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -75.590 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -873.625337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.625337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.565200 (E_RNA) where: Base-Base interactions energy: -561.970 where: short stacking energy: -250.621 Base-Backbone interact. energy: -0.993 local terms energy: -311.602184 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -63.793 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -77.628 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -744.423315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.423315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.630265 (E_RNA) where: Base-Base interactions energy: -470.365 where: short stacking energy: -227.828 Base-Backbone interact. energy: -0.156 local terms energy: -274.109114 where: bonds (distance) C4'-P energy: -47.935 bonds (distance) P-C4' energy: -61.534 flat angles C4'-P-C4' energy: -57.163 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -728.576171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.576171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.354966 (E_RNA) where: Base-Base interactions energy: -466.753 where: short stacking energy: -216.801 Base-Backbone interact. energy: -0.074 local terms energy: -262.527294 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -58.165 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -56.052 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -679.552693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.552693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.572666 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -194.961 Base-Backbone interact. energy: -0.730 local terms energy: -257.737029 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -65.908 flat angles C4'-P-C4' energy: -58.753 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -644.558599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.558599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.950786 (E_RNA) where: Base-Base interactions energy: -425.491 where: short stacking energy: -179.379 Base-Backbone interact. energy: -1.433 local terms energy: -218.026641 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -564.424227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965128 (E_RNA) where: Base-Base interactions energy: -355.077 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.803 local terms energy: -209.084730 where: bonds (distance) C4'-P energy: -52.491 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -544.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812789 (E_RNA) where: Base-Base interactions energy: -337.579 where: short stacking energy: -157.952 Base-Backbone interact. energy: 2.541 local terms energy: -209.774489 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1038.463757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.575605 (E_RNA) where: Base-Base interactions energy: -683.345 where: short stacking energy: -301.525 Base-Backbone interact. energy: -0.671 local terms energy: -354.559672 where: bonds (distance) C4'-P energy: -68.353 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -74.032 flat angles P-C4'-P energy: -53.347 tors. eta vs tors. theta energy: -95.984 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -971.622643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.622643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.991186 (E_RNA) where: Base-Base interactions energy: -649.570 where: short stacking energy: -286.443 Base-Backbone interact. energy: -1.556 local terms energy: -320.864959 where: bonds (distance) C4'-P energy: -60.752 bonds (distance) P-C4' energy: -56.910 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -90.169 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -874.790026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.790026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.039480 (E_RNA) where: Base-Base interactions energy: -565.668 where: short stacking energy: -251.165 Base-Backbone interact. energy: -0.739 local terms energy: -308.632612 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -68.419 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -866.682784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.682784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.839775 (E_RNA) where: Base-Base interactions energy: -554.591 where: short stacking energy: -251.426 Base-Backbone interact. energy: -0.215 local terms energy: -312.033308 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -44.793 tors. eta vs tors. theta energy: -82.182 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -741.955881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.955881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.208165 (E_RNA) where: Base-Base interactions energy: -475.735 where: short stacking energy: -216.835 Base-Backbone interact. energy: -0.285 local terms energy: -266.187388 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -67.165 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -731.834062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.834062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.367025 (E_RNA) where: Base-Base interactions energy: -466.217 where: short stacking energy: -219.704 Base-Backbone interact. energy: 1.622 local terms energy: -267.771975 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -57.336 flat angles C4'-P-C4' energy: -56.748 flat angles P-C4'-P energy: -47.682 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -668.284900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.284900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.473393 (E_RNA) where: Base-Base interactions energy: -422.237 where: short stacking energy: -200.424 Base-Backbone interact. energy: -0.610 local terms energy: -245.626623 where: bonds (distance) C4'-P energy: -51.499 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -52.165 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -612.240971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.240971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.823297 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -196.518 Base-Backbone interact. energy: -1.101 local terms energy: -240.525893 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -53.384 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -598.662600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.968750 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -175.972 Base-Backbone interact. energy: -1.740 local terms energy: -231.966140 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -63.732 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -546.370291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.370291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.343407 (E_RNA) where: Base-Base interactions energy: -341.260 where: short stacking energy: -164.361 Base-Backbone interact. energy: -1.776 local terms energy: -204.306624 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1032.913333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.913333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.339355 (E_RNA) where: Base-Base interactions energy: -680.164 where: short stacking energy: -308.525 Base-Backbone interact. energy: -1.344 local terms energy: -351.830712 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -61.157 flat angles C4'-P-C4' energy: -78.515 flat angles P-C4'-P energy: -57.116 tors. eta vs tors. theta energy: -92.896 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -991.617489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.617489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.805397 (E_RNA) where: Base-Base interactions energy: -661.214 where: short stacking energy: -286.041 Base-Backbone interact. energy: -1.683 local terms energy: -328.908804 where: bonds (distance) C4'-P energy: -62.803 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -64.838 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -889.363928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.363928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.772137 (E_RNA) where: Base-Base interactions energy: -572.227 where: short stacking energy: -289.183 Base-Backbone interact. energy: -0.575 local terms energy: -316.969810 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -60.268 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -79.542 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -842.496402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.496402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.904950 (E_RNA) where: Base-Base interactions energy: -551.658 where: short stacking energy: -260.441 Base-Backbone interact. energy: -0.304 local terms energy: -290.942867 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -770.694221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.694221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.195473 (E_RNA) where: Base-Base interactions energy: -486.601 where: short stacking energy: -255.002 Base-Backbone interact. energy: -0.836 local terms energy: -283.758531 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -54.591 tors. eta vs tors. theta energy: -61.215 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -705.063808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.063808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.122066 (E_RNA) where: Base-Base interactions energy: -452.460 where: short stacking energy: -207.674 Base-Backbone interact. energy: -1.511 local terms energy: -251.151466 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -39.904 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -655.360194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.360194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.960045 (E_RNA) where: Base-Base interactions energy: -409.988 where: short stacking energy: -200.534 Base-Backbone interact. energy: -0.104 local terms energy: -245.867910 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -49.743 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -40.007 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: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -663.741668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.741668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.048129 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -214.986 Base-Backbone interact. energy: -1.786 local terms energy: -233.692796 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -601.574692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823441 (E_RNA) where: Base-Base interactions energy: -387.966 where: short stacking energy: -180.822 Base-Backbone interact. energy: 0.133 local terms energy: -213.989682 where: bonds (distance) C4'-P energy: -37.155 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -564.609376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265417 (E_RNA) where: Base-Base interactions energy: -364.988 where: short stacking energy: -183.142 Base-Backbone interact. energy: 2.735 local terms energy: -203.012452 where: bonds (distance) C4'-P energy: -40.039 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1042.772153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.772153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.139440 (E_RNA) where: Base-Base interactions energy: -716.561 where: short stacking energy: -328.996 Base-Backbone interact. energy: 0.106 local terms energy: -326.683713 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -73.909 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -96.066 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -955.577132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.577132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.247456 (E_RNA) where: Base-Base interactions energy: -618.737 where: short stacking energy: -301.566 Base-Backbone interact. energy: 0.679 local terms energy: -338.188943 where: bonds (distance) C4'-P energy: -66.001 bonds (distance) P-C4' energy: -58.566 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -48.253 tors. eta vs tors. theta energy: -96.701 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -898.288152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.288152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.551146 (E_RNA) where: Base-Base interactions energy: -572.615 where: short stacking energy: -287.401 Base-Backbone interact. energy: -0.164 local terms energy: -325.772071 where: bonds (distance) C4'-P energy: -56.841 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -74.863 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -835.889170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.889170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.354490 (E_RNA) where: Base-Base interactions energy: -537.737 where: short stacking energy: -246.979 Base-Backbone interact. energy: -2.850 local terms energy: -295.768137 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -51.207 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -764.199100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.199100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.486874 (E_RNA) where: Base-Base interactions energy: -479.366 where: short stacking energy: -244.106 Base-Backbone interact. energy: -0.473 local terms energy: -284.647785 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -735.797165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.797165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.199978 (E_RNA) where: Base-Base interactions energy: -478.556 where: short stacking energy: -228.087 Base-Backbone interact. energy: -0.451 local terms energy: -257.193075 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -631.493340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.493340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.789916 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -181.263 Base-Backbone interact. energy: -1.210 local terms energy: -235.106016 where: bonds (distance) C4'-P energy: -55.279 bonds (distance) P-C4' energy: -54.377 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -652.853501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.853501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.659710 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -187.874 Base-Backbone interact. energy: -0.569 local terms energy: -249.991136 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -584.822156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108257 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -170.763 Base-Backbone interact. energy: -2.294 local terms energy: -218.061178 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -46.530 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -41.736 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -544.971757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.971757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492881 (E_RNA) where: Base-Base interactions energy: -350.268 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.459 local terms energy: -194.765970 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1025.112002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.112002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.564979 (E_RNA) where: Base-Base interactions energy: -705.355 where: short stacking energy: -305.039 Base-Backbone interact. energy: -2.428 local terms energy: -317.782614 where: bonds (distance) C4'-P energy: -57.505 bonds (distance) P-C4' energy: -67.029 flat angles C4'-P-C4' energy: -64.878 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -89.300 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -964.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.863791 (E_RNA) where: Base-Base interactions energy: -638.425 where: short stacking energy: -293.526 Base-Backbone interact. energy: -1.113 local terms energy: -325.325727 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -60.500 flat angles C4'-P-C4' energy: -69.849 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -89.710 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -907.121888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.121888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.856800 (E_RNA) where: Base-Base interactions energy: -588.196 where: short stacking energy: -273.597 Base-Backbone interact. energy: -2.409 local terms energy: -317.251501 where: bonds (distance) C4'-P energy: -61.734 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -55.244 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -821.169300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.169300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.793683 (E_RNA) where: Base-Base interactions energy: -555.667 where: short stacking energy: -240.213 Base-Backbone interact. energy: -0.671 local terms energy: -265.455932 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -63.719 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -63.541 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -771.219682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.219682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.737702 (E_RNA) where: Base-Base interactions energy: -513.733 where: short stacking energy: -237.571 Base-Backbone interact. energy: -0.973 local terms energy: -257.031552 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -66.159 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -737.985242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.985242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.238520 (E_RNA) where: Base-Base interactions energy: -458.802 where: short stacking energy: -224.623 Base-Backbone interact. energy: -1.464 local terms energy: -277.973030 where: bonds (distance) C4'-P energy: -51.953 bonds (distance) P-C4' energy: -64.452 flat angles C4'-P-C4' energy: -58.704 flat angles P-C4'-P energy: -44.488 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -676.791524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.791524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.949209 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -196.927 Base-Backbone interact. energy: -1.116 local terms energy: -259.874849 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -651.929535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.929535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.690904 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.051 local terms energy: -251.730871 where: bonds (distance) C4'-P energy: -55.800 bonds (distance) P-C4' energy: -56.744 flat angles C4'-P-C4' energy: -61.619 flat angles P-C4'-P energy: -36.225 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -597.803091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.803091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.217361 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -167.065 Base-Backbone interact. energy: 0.149 local terms energy: -222.179256 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -568.037992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599247 (E_RNA) where: Base-Base interactions energy: -352.112 where: short stacking energy: -155.287 Base-Backbone interact. energy: 0.917 local terms energy: -217.403953 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -52.296 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1028.559031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.559031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.825975 (E_RNA) where: Base-Base interactions energy: -687.344 where: short stacking energy: -302.675 Base-Backbone interact. energy: -0.027 local terms energy: -341.455648 where: bonds (distance) C4'-P energy: -57.155 bonds (distance) P-C4' energy: -75.194 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -91.566 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -970.295852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.295852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.580020 (E_RNA) where: Base-Base interactions energy: -628.077 where: short stacking energy: -302.597 Base-Backbone interact. energy: -1.596 local terms energy: -340.906813 where: bonds (distance) C4'-P energy: -63.993 bonds (distance) P-C4' energy: -65.936 flat angles C4'-P-C4' energy: -72.550 flat angles P-C4'-P energy: -52.093 tors. eta vs tors. theta energy: -86.335 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -925.455535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.455535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.645215 (E_RNA) where: Base-Base interactions energy: -597.273 where: short stacking energy: -284.131 Base-Backbone interact. energy: -0.482 local terms energy: -327.890981 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -58.228 flat angles C4'-P-C4' energy: -73.273 flat angles P-C4'-P energy: -52.909 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -863.777294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.777294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.507096 (E_RNA) where: Base-Base interactions energy: -565.621 where: short stacking energy: -257.054 Base-Backbone interact. energy: -1.345 local terms energy: -297.540580 where: bonds (distance) C4'-P energy: -49.746 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -79.147 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -759.218079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.218079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.509871 (E_RNA) where: Base-Base interactions energy: -485.425 where: short stacking energy: -221.892 Base-Backbone interact. energy: -2.615 local terms energy: -271.469799 where: bonds (distance) C4'-P energy: -57.008 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -63.069 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -734.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.130647 (E_RNA) where: Base-Base interactions energy: -458.022 where: short stacking energy: -228.715 Base-Backbone interact. energy: 0.468 local terms energy: -277.576369 where: bonds (distance) C4'-P energy: -53.708 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -64.174 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -657.986175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.986175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.324374 (E_RNA) where: Base-Base interactions energy: -417.939 where: short stacking energy: -195.350 Base-Backbone interact. energy: -1.280 local terms energy: -239.105145 where: bonds (distance) C4'-P energy: -49.648 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -609.954913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.954913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496940 (E_RNA) where: Base-Base interactions energy: -380.157 where: short stacking energy: -174.768 Base-Backbone interact. energy: -1.279 local terms energy: -229.060868 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -56.580 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -606.274209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.274209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.851838 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -193.871 Base-Backbone interact. energy: -1.198 local terms energy: -199.590158 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -45.199 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -582.896830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510315 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -169.072 Base-Backbone interact. energy: 0.029 local terms energy: -221.521194 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -40.852 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: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1038.923256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.923256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.137119 (E_RNA) where: Base-Base interactions energy: -687.888 where: short stacking energy: -309.356 Base-Backbone interact. energy: -0.871 local terms energy: -350.377679 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -98.837 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -982.531583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.531583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.692865 (E_RNA) where: Base-Base interactions energy: -659.798 where: short stacking energy: -316.974 Base-Backbone interact. energy: 1.727 local terms energy: -324.622068 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -71.627 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -103.358 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -910.649756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.649756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.343626 (E_RNA) where: Base-Base interactions energy: -602.278 where: short stacking energy: -276.517 Base-Backbone interact. energy: 0.052 local terms energy: -309.117489 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -66.259 flat angles C4'-P-C4' energy: -66.332 flat angles P-C4'-P energy: -42.113 tors. eta vs tors. theta energy: -75.457 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: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -893.768842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.768842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.738079 (E_RNA) where: Base-Base interactions energy: -595.333 where: short stacking energy: -259.972 Base-Backbone interact. energy: -0.650 local terms energy: -298.755769 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -80.581 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -741.697718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.697718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.897794 (E_RNA) where: Base-Base interactions energy: -467.601 where: short stacking energy: -220.399 Base-Backbone interact. energy: 1.088 local terms energy: -275.384596 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -66.096 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -750.458231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.458231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.068711 (E_RNA) where: Base-Base interactions energy: -450.096 where: short stacking energy: -227.108 Base-Backbone interact. energy: -0.284 local terms energy: -300.688643 where: bonds (distance) C4'-P energy: -60.468 bonds (distance) P-C4' energy: -64.043 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -43.015 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -686.247538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.247538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.526386 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -197.670 Base-Backbone interact. energy: -0.715 local terms energy: -239.444757 where: bonds (distance) C4'-P energy: -52.483 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -609.822183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924001 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.535 local terms energy: -223.481363 where: bonds (distance) C4'-P energy: -55.516 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -35.547 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -589.835820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.996129 (E_RNA) where: Base-Base interactions energy: -356.567 where: short stacking energy: -155.991 Base-Backbone interact. energy: -1.887 local terms energy: -231.542331 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -581.250710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196580 (E_RNA) where: Base-Base interactions energy: -360.153 where: short stacking energy: -185.578 Base-Backbone interact. energy: -0.371 local terms energy: -221.672652 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1036.942965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.942965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.317272 (E_RNA) where: Base-Base interactions energy: -699.311 where: short stacking energy: -304.407 Base-Backbone interact. energy: -0.405 local terms energy: -337.600521 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -67.696 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -89.191 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -972.529653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.529653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.064887 (E_RNA) where: Base-Base interactions energy: -652.714 where: short stacking energy: -317.121 Base-Backbone interact. energy: -0.702 local terms energy: -319.649444 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -92.676 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -926.061838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.061838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.493459 (E_RNA) where: Base-Base interactions energy: -602.675 where: short stacking energy: -272.591 Base-Backbone interact. energy: -0.067 local terms energy: -323.751243 where: bonds (distance) C4'-P energy: -67.753 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -78.021 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -879.380394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.803458 (E_RNA) where: Base-Base interactions energy: -567.483 where: short stacking energy: -257.690 Base-Backbone interact. energy: -0.072 local terms energy: -312.248710 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -68.155 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -45.292 tors. eta vs tors. theta energy: -74.303 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: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -785.079137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.079137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.520156 (E_RNA) where: Base-Base interactions energy: -501.975 where: short stacking energy: -243.125 Base-Backbone interact. energy: -1.897 local terms energy: -281.648897 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -58.082 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -724.047935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.047935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.008528 (E_RNA) where: Base-Base interactions energy: -458.184 where: short stacking energy: -213.871 Base-Backbone interact. energy: -1.036 local terms energy: -265.788133 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -679.191737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.191737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.859710 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -185.184 Base-Backbone interact. energy: 0.164 local terms energy: -253.612445 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -46.351 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -611.824900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.824900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.251568 (E_RNA) where: Base-Base interactions energy: -377.394 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.469 local terms energy: -234.388415 where: bonds (distance) C4'-P energy: -47.701 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -615.861763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.861763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.327605 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -170.982 Base-Backbone interact. energy: 2.125 local terms energy: -245.207382 where: bonds (distance) C4'-P energy: -65.262 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -587.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.889615 (E_RNA) where: Base-Base interactions energy: -355.349 where: short stacking energy: -171.902 Base-Backbone interact. energy: 0.521 local terms energy: -233.062525 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1055.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.117326 (E_RNA) where: Base-Base interactions energy: -718.316 where: short stacking energy: -323.384 Base-Backbone interact. energy: -0.239 local terms energy: -337.561995 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -61.432 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -53.714 tors. eta vs tors. theta energy: -94.501 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -979.648260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.648260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.020488 (E_RNA) where: Base-Base interactions energy: -638.654 where: short stacking energy: -298.586 Base-Backbone interact. energy: -0.315 local terms energy: -341.051520 where: bonds (distance) C4'-P energy: -71.935 bonds (distance) P-C4' energy: -62.326 flat angles C4'-P-C4' energy: -75.032 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -90.936 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -936.204369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.204369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.901413 (E_RNA) where: Base-Base interactions energy: -606.935 where: short stacking energy: -286.989 Base-Backbone interact. energy: -1.780 local terms energy: -328.186411 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -64.657 flat angles C4'-P-C4' energy: -70.004 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -84.699 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -880.729587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.729587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.114284 (E_RNA) where: Base-Base interactions energy: -576.152 where: short stacking energy: -248.974 Base-Backbone interact. energy: -2.782 local terms energy: -302.179462 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -57.069 flat angles C4'-P-C4' energy: -62.572 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -75.759 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -768.650837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.650837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.958504 (E_RNA) where: Base-Base interactions energy: -489.464 where: short stacking energy: -222.893 Base-Backbone interact. energy: -0.847 local terms energy: -278.647104 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -63.554 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -732.171731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.171731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.755733 (E_RNA) where: Base-Base interactions energy: -451.243 where: short stacking energy: -229.464 Base-Backbone interact. energy: -0.200 local terms energy: -281.312354 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -44.059 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -688.149061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.149061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.455965 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -183.106 Base-Backbone interact. energy: 1.850 local terms energy: -252.580933 where: bonds (distance) C4'-P energy: -57.365 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -625.047829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.047829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.860949 (E_RNA) where: Base-Base interactions energy: -394.104 where: short stacking energy: -178.349 Base-Backbone interact. energy: 1.475 local terms energy: -233.231556 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -58.954 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -610.523066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.523066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.838754 (E_RNA) where: Base-Base interactions energy: -363.593 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.019 local terms energy: -248.226123 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -42.210 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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -573.376753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.376753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293694 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -148.514 Base-Backbone interact. energy: 0.139 local terms energy: -213.042416 where: bonds (distance) C4'-P energy: -63.591 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1062.467216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.467216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.470839 (E_RNA) where: Base-Base interactions energy: -718.499 where: short stacking energy: -315.205 Base-Backbone interact. energy: -1.670 local terms energy: -343.302228 where: bonds (distance) C4'-P energy: -65.660 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -73.944 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -95.813 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: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -978.579786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.579786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.132981 (E_RNA) where: Base-Base interactions energy: -648.604 where: short stacking energy: -301.689 Base-Backbone interact. energy: -1.239 local terms energy: -329.290258 where: bonds (distance) C4'-P energy: -62.322 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -50.376 tors. eta vs tors. theta energy: -90.084 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -905.247411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.247411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.394659 (E_RNA) where: Base-Base interactions energy: -601.610 where: short stacking energy: -280.251 Base-Backbone interact. energy: -1.166 local terms energy: -302.618386 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -50.776 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -881.629721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.629721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.927030 (E_RNA) where: Base-Base interactions energy: -581.165 where: short stacking energy: -264.642 Base-Backbone interact. energy: -0.558 local terms energy: -300.204591 where: bonds (distance) C4'-P energy: -53.677 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -71.689 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -76.639 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -790.178252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.178252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.800918 (E_RNA) where: Base-Base interactions energy: -499.117 where: short stacking energy: -231.713 Base-Backbone interact. energy: -0.551 local terms energy: -291.133069 where: bonds (distance) C4'-P energy: -57.188 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -70.208 flat angles P-C4'-P energy: -38.254 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -712.767503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.767503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.484607 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -221.858 Base-Backbone interact. energy: -0.817 local terms energy: -263.420463 where: bonds (distance) C4'-P energy: -48.446 bonds (distance) P-C4' energy: -53.215 flat angles C4'-P-C4' energy: -65.964 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -716.183666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.183666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.086606 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -196.357 Base-Backbone interact. energy: -0.485 local terms energy: -276.188828 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -59.219 flat angles C4'-P-C4' energy: -62.927 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -646.764178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.764178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.094386 (E_RNA) where: Base-Base interactions energy: -376.402 where: short stacking energy: -181.793 Base-Backbone interact. energy: -0.583 local terms energy: -270.109726 where: bonds (distance) C4'-P energy: -51.897 bonds (distance) P-C4' energy: -65.209 flat angles C4'-P-C4' energy: -64.439 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -582.877981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.877981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.296013 (E_RNA) where: Base-Base interactions energy: -344.589 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.206 local terms energy: -238.501044 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -56.385 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -597.146281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499979 (E_RNA) where: Base-Base interactions energy: -358.093 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.497 local terms energy: -238.910279 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1043.286641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.286641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.488431 (E_RNA) where: Base-Base interactions energy: -708.665 where: short stacking energy: -288.599 Base-Backbone interact. energy: 0.246 local terms energy: -335.069656 where: bonds (distance) C4'-P energy: -65.788 bonds (distance) P-C4' energy: -61.828 flat angles C4'-P-C4' energy: -73.845 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -89.925 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -976.564112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.564112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.827384 (E_RNA) where: Base-Base interactions energy: -641.293 where: short stacking energy: -307.928 Base-Backbone interact. energy: -0.695 local terms energy: -334.839459 where: bonds (distance) C4'-P energy: -62.592 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -77.062 flat angles P-C4'-P energy: -47.435 tors. eta vs tors. theta energy: -86.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -914.990191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.990191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.152968 (E_RNA) where: Base-Base interactions energy: -599.727 where: short stacking energy: -273.967 Base-Backbone interact. energy: -0.571 local terms energy: -314.854859 where: bonds (distance) C4'-P energy: -59.071 bonds (distance) P-C4' energy: -62.806 flat angles C4'-P-C4' energy: -62.463 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -81.563 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -847.161928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.161928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.319287 (E_RNA) where: Base-Base interactions energy: -552.982 where: short stacking energy: -260.339 Base-Backbone interact. energy: -1.129 local terms energy: -293.208255 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -64.745 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -742.155003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.155003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.322844 (E_RNA) where: Base-Base interactions energy: -454.768 where: short stacking energy: -221.467 Base-Backbone interact. energy: -0.849 local terms energy: -286.705194 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -52.316 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -716.708310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.708310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.081361 (E_RNA) where: Base-Base interactions energy: -442.830 where: short stacking energy: -217.204 Base-Backbone interact. energy: -1.181 local terms energy: -273.070077 where: bonds (distance) C4'-P energy: -53.066 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -57.934 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -64.953 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -710.830692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.830692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.394573 (E_RNA) where: Base-Base interactions energy: -463.974 where: short stacking energy: -198.980 Base-Backbone interact. energy: -1.498 local terms energy: -245.923149 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -652.750480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.750480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.274325 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -197.434 Base-Backbone interact. energy: -1.124 local terms energy: -228.206471 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -59.566 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -594.471619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.471619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931941 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -161.925 Base-Backbone interact. energy: 1.125 local terms energy: -226.351678 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -65.183 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -575.845511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.845511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657840 (E_RNA) where: Base-Base interactions energy: -361.912 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.314 local terms energy: -214.432096 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1016.699745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.699745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.160766 (E_RNA) where: Base-Base interactions energy: -683.759 where: short stacking energy: -301.508 Base-Backbone interact. energy: -2.363 local terms energy: -331.039186 where: bonds (distance) C4'-P energy: -62.315 bonds (distance) P-C4' energy: -53.792 flat angles C4'-P-C4' energy: -74.025 flat angles P-C4'-P energy: -49.823 tors. eta vs tors. theta energy: -91.085 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -979.287988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.287988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.543750 (E_RNA) where: Base-Base interactions energy: -650.862 where: short stacking energy: -313.729 Base-Backbone interact. energy: -0.994 local terms energy: -327.688135 where: bonds (distance) C4'-P energy: -61.857 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -903.224356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.224356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.414700 (E_RNA) where: Base-Base interactions energy: -595.742 where: short stacking energy: -287.295 Base-Backbone interact. energy: 2.268 local terms energy: -309.940374 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -59.122 flat angles C4'-P-C4' energy: -67.124 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -81.524 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -819.477161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.477161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.752000 (E_RNA) where: Base-Base interactions energy: -520.719 where: short stacking energy: -240.078 Base-Backbone interact. energy: -1.271 local terms energy: -297.761869 where: bonds (distance) C4'-P energy: -53.201 bonds (distance) P-C4' energy: -63.423 flat angles C4'-P-C4' energy: -76.535 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -62.229 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -748.299000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.299000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.722772 (E_RNA) where: Base-Base interactions energy: -471.912 where: short stacking energy: -234.991 Base-Backbone interact. energy: -1.534 local terms energy: -275.276336 where: bonds (distance) C4'-P energy: -59.160 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -698.196255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.196255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.230591 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -220.416 Base-Backbone interact. energy: -0.826 local terms energy: -266.503552 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -60.365 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -68.795 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -667.831242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.831242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.418372 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -198.926 Base-Backbone interact. energy: -1.971 local terms energy: -250.688313 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -612.701375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.701375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.373933 (E_RNA) where: Base-Base interactions energy: -372.871 where: short stacking energy: -175.938 Base-Backbone interact. energy: 0.544 local terms energy: -241.046655 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -35.829 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -610.619644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.619644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.270193 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -184.690 Base-Backbone interact. energy: 1.017 local terms energy: -243.296154 where: bonds (distance) C4'-P energy: -59.517 bonds (distance) P-C4' energy: -58.447 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.624 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -571.939957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443281 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -159.436 Base-Backbone interact. energy: 5.593 local terms energy: -223.891369 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1027.038502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.038502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.501084 (E_RNA) where: Base-Base interactions energy: -699.717 where: short stacking energy: -299.673 Base-Backbone interact. energy: -0.199 local terms energy: -327.585103 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -50.133 tors. eta vs tors. theta energy: -89.998 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -973.285358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.285358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.768226 (E_RNA) where: Base-Base interactions energy: -648.650 where: short stacking energy: -303.968 Base-Backbone interact. energy: -1.184 local terms energy: -323.934602 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -74.384 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -44.404 tors. eta vs tors. theta energy: -78.442 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -900.507817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.507817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.809507 (E_RNA) where: Base-Base interactions energy: -588.002 where: short stacking energy: -285.373 Base-Backbone interact. energy: -1.492 local terms energy: -311.315184 where: bonds (distance) C4'-P energy: -61.134 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -71.262 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -86.848 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -826.114228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.114228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.391958 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -239.871 Base-Backbone interact. energy: -0.886 local terms energy: -295.180442 where: bonds (distance) C4'-P energy: -58.447 bonds (distance) P-C4' energy: -63.340 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -47.690 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -778.374785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.588935 (E_RNA) where: Base-Base interactions energy: -492.193 where: short stacking energy: -245.401 Base-Backbone interact. energy: -0.403 local terms energy: -285.992414 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -60.380 flat angles C4'-P-C4' energy: -69.045 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -63.912 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -668.979279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.979279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.159309 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -194.731 Base-Backbone interact. energy: -1.191 local terms energy: -253.838537 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -43.208 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -685.224343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.224343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.988696 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -206.072 Base-Backbone interact. energy: -0.874 local terms energy: -251.310169 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -63.056 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -59.392 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -636.079792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.079792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.583432 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -177.330 Base-Backbone interact. energy: -1.750 local terms energy: -228.173033 where: bonds (distance) C4'-P energy: -53.485 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -43.897 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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -608.266954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.266954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.104320 (E_RNA) where: Base-Base interactions energy: -364.953 where: short stacking energy: -167.118 Base-Backbone interact. energy: -2.290 local terms energy: -241.860871 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -50.287 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: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -512.812732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.812732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.962767 (E_RNA) where: Base-Base interactions energy: -311.247 where: short stacking energy: -132.301 Base-Backbone interact. energy: 0.139 local terms energy: -203.855054 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -17.876 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: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1022.934113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.934113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.283331 (E_RNA) where: Base-Base interactions energy: -677.014 where: short stacking energy: -302.573 Base-Backbone interact. energy: -2.302 local terms energy: -343.968042 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -67.576 flat angles C4'-P-C4' energy: -61.792 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -90.055 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -976.330868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.330868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.975518 (E_RNA) where: Base-Base interactions energy: -652.989 where: short stacking energy: -305.491 Base-Backbone interact. energy: 0.828 local terms energy: -324.815408 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -71.620 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -45.161 tors. eta vs tors. theta energy: -87.164 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -930.146960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.146960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.583930 (E_RNA) where: Base-Base interactions energy: -603.098 where: short stacking energy: -275.312 Base-Backbone interact. energy: -1.476 local terms energy: -326.010048 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -82.510 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -845.790038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.790038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.823487 (E_RNA) where: Base-Base interactions energy: -550.359 where: short stacking energy: -257.855 Base-Backbone interact. energy: -1.032 local terms energy: -294.432190 where: bonds (distance) C4'-P energy: -62.012 bonds (distance) P-C4' energy: -59.306 flat angles C4'-P-C4' energy: -68.583 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -765.981727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.981727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.317636 (E_RNA) where: Base-Base interactions energy: -493.406 where: short stacking energy: -240.399 Base-Backbone interact. energy: -2.300 local terms energy: -270.612030 where: bonds (distance) C4'-P energy: -61.211 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -69.285 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -648.040009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.040009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.383724 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -206.808 Base-Backbone interact. energy: -0.560 local terms energy: -242.663383 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -695.820205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.820205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.366520 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -215.012 Base-Backbone interact. energy: -0.409 local terms energy: -272.410599 where: bonds (distance) C4'-P energy: -59.243 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -54.624 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -615.957446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.957446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.272203 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -177.901 Base-Backbone interact. energy: -0.174 local terms energy: -215.007058 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -54.553 flat angles C4'-P-C4' energy: -44.134 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -580.918537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.918537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152254 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -165.673 Base-Backbone interact. energy: -1.742 local terms energy: -217.151883 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -62.465 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -566.936303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.936303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284050 (E_RNA) where: Base-Base interactions energy: -343.220 where: short stacking energy: -154.974 Base-Backbone interact. energy: -1.214 local terms energy: -222.849779 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -57.900 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1033.411165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.411165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.014951 (E_RNA) where: Base-Base interactions energy: -695.306 where: short stacking energy: -316.373 Base-Backbone interact. energy: 0.888 local terms energy: -339.597387 where: bonds (distance) C4'-P energy: -63.212 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -96.713 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -972.582741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.582741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.331322 (E_RNA) where: Base-Base interactions energy: -644.186 where: short stacking energy: -308.171 Base-Backbone interact. energy: -0.747 local terms energy: -328.398590 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -91.826 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -943.624130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.624130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.932056 (E_RNA) where: Base-Base interactions energy: -630.602 where: short stacking energy: -284.123 Base-Backbone interact. energy: -0.198 local terms energy: -313.131664 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -49.562 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -83.114 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -855.514872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.514872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.605406 (E_RNA) where: Base-Base interactions energy: -549.670 where: short stacking energy: -258.979 Base-Backbone interact. energy: 0.085 local terms energy: -306.020695 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -69.740 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -782.592076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.592076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.141574 (E_RNA) where: Base-Base interactions energy: -506.735 where: short stacking energy: -222.030 Base-Backbone interact. energy: 0.039 local terms energy: -276.445696 where: bonds (distance) C4'-P energy: -60.629 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -680.126120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.126120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.258548 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -206.818 Base-Backbone interact. energy: 1.081 local terms energy: -251.539784 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -659.133794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.133794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.273727 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -182.527 Base-Backbone interact. energy: -1.121 local terms energy: -254.521768 where: bonds (distance) C4'-P energy: -54.375 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -633.388194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.388194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.990741 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -186.343 Base-Backbone interact. energy: -1.441 local terms energy: -241.552219 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -607.872617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.872617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.453271 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -191.406 Base-Backbone interact. energy: -1.173 local terms energy: -233.911431 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -64.049 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -34.206 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: 156 Temperature: 1.350000 Total energy: -552.260982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.260982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604022 (E_RNA) where: Base-Base interactions energy: -326.496 where: short stacking energy: -146.435 Base-Backbone interact. energy: -1.113 local terms energy: -224.995363 where: bonds (distance) C4'-P energy: -52.342 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1022.612458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.612458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.685960 (E_RNA) where: Base-Base interactions energy: -679.568 where: short stacking energy: -292.234 Base-Backbone interact. energy: -0.657 local terms energy: -342.460713 where: bonds (distance) C4'-P energy: -70.590 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -66.160 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -93.229 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -962.667525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.667525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.921635 (E_RNA) where: Base-Base interactions energy: -618.575 where: short stacking energy: -290.250 Base-Backbone interact. energy: -1.192 local terms energy: -343.154867 where: bonds (distance) C4'-P energy: -66.801 bonds (distance) P-C4' energy: -66.376 flat angles C4'-P-C4' energy: -69.583 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -923.375343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.375343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.929313 (E_RNA) where: Base-Base interactions energy: -621.444 where: short stacking energy: -297.039 Base-Backbone interact. energy: -0.673 local terms energy: -301.812294 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -63.327 flat angles P-C4'-P energy: -40.264 tors. eta vs tors. theta energy: -87.118 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -828.056340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.056340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.081364 (E_RNA) where: Base-Base interactions energy: -549.179 where: short stacking energy: -239.246 Base-Backbone interact. energy: 0.366 local terms energy: -279.267963 where: bonds (distance) C4'-P energy: -62.763 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -55.504 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -780.344608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.344608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.843039 (E_RNA) where: Base-Base interactions energy: -498.302 where: short stacking energy: -224.904 Base-Backbone interact. energy: -0.938 local terms energy: -281.603194 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -64.558 flat angles P-C4'-P energy: -43.096 tors. eta vs tors. theta energy: -59.011 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -713.051806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.051806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.973100 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -225.430 Base-Backbone interact. energy: 1.103 local terms energy: -274.912450 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -68.966 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -56.177 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -650.168020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.168020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.550455 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -189.746 Base-Backbone interact. energy: -1.794 local terms energy: -259.098919 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -624.374686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.374686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.504948 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -200.448 Base-Backbone interact. energy: -1.220 local terms energy: -231.554958 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -41.242 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: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -594.956299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.956299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.462689 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -171.746 Base-Backbone interact. energy: -1.285 local terms energy: -212.791306 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -569.956188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.956188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032479 (E_RNA) where: Base-Base interactions energy: -345.376 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.191 local terms energy: -225.465515 where: bonds (distance) C4'-P energy: -51.013 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1021.536320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.536320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.318997 (E_RNA) where: Base-Base interactions energy: -695.764 where: short stacking energy: -309.867 Base-Backbone interact. energy: -1.429 local terms energy: -325.126250 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -64.863 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -42.618 tors. eta vs tors. theta energy: -89.104 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -955.581258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.581258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.714042 (E_RNA) where: Base-Base interactions energy: -632.552 where: short stacking energy: -292.641 Base-Backbone interact. energy: -0.476 local terms energy: -322.685481 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -57.694 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -87.234 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -916.725219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.725219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.015990 (E_RNA) where: Base-Base interactions energy: -599.805 where: short stacking energy: -287.737 Base-Backbone interact. energy: 1.051 local terms energy: -318.262542 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -49.898 tors. eta vs tors. theta energy: -81.607 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -844.963165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.963165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.500770 (E_RNA) where: Base-Base interactions energy: -547.467 where: short stacking energy: -266.217 Base-Backbone interact. energy: -0.869 local terms energy: -297.165532 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -65.448 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -797.927065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.927065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.283648 (E_RNA) where: Base-Base interactions energy: -498.073 where: short stacking energy: -251.439 Base-Backbone interact. energy: -2.250 local terms energy: -297.961111 where: bonds (distance) C4'-P energy: -58.845 bonds (distance) P-C4' energy: -62.510 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -69.179 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -687.854761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.854761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.969668 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -208.604 Base-Backbone interact. energy: 2.586 local terms energy: -262.190237 where: bonds (distance) C4'-P energy: -59.065 bonds (distance) P-C4' energy: -65.872 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -689.831707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.831707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.173487 (E_RNA) where: Base-Base interactions energy: -436.289 where: short stacking energy: -204.048 Base-Backbone interact. energy: -1.364 local terms energy: -252.521102 where: bonds (distance) C4'-P energy: -49.201 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -594.866753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.866753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457074 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -169.927 Base-Backbone interact. energy: -2.648 local terms energy: -237.310341 where: bonds (distance) C4'-P energy: -51.157 bonds (distance) P-C4' energy: -58.055 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -571.380762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615753 (E_RNA) where: Base-Base interactions energy: -345.783 where: short stacking energy: -134.325 Base-Backbone interact. energy: -0.172 local terms energy: -225.660823 where: bonds (distance) C4'-P energy: -55.497 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -586.914860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.871731 (E_RNA) where: Base-Base interactions energy: -378.461 where: short stacking energy: -174.918 Base-Backbone interact. energy: 4.534 local terms energy: -213.945558 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1030.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.638823 (E_RNA) where: Base-Base interactions energy: -678.939 where: short stacking energy: -296.655 Base-Backbone interact. energy: 1.491 local terms energy: -353.190562 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -54.339 tors. eta vs tors. theta energy: -94.130 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -946.659691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.659691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.656619 (E_RNA) where: Base-Base interactions energy: -619.798 where: short stacking energy: -292.174 Base-Backbone interact. energy: -0.284 local terms energy: -327.574839 where: bonds (distance) C4'-P energy: -63.795 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -87.259 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -915.510331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.510331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.021108 (E_RNA) where: Base-Base interactions energy: -587.169 where: short stacking energy: -272.098 Base-Backbone interact. energy: -0.334 local terms energy: -328.518839 where: bonds (distance) C4'-P energy: -63.618 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -70.497 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -832.743879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.743879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.932029 (E_RNA) where: Base-Base interactions energy: -526.321 where: short stacking energy: -240.546 Base-Backbone interact. energy: -0.456 local terms energy: -306.155252 where: bonds (distance) C4'-P energy: -62.550 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -752.190703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.190703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.399716 (E_RNA) where: Base-Base interactions energy: -484.682 where: short stacking energy: -239.581 Base-Backbone interact. energy: -0.488 local terms energy: -267.230082 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -61.205 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -62.865 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -720.586747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.586747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.102884 (E_RNA) where: Base-Base interactions energy: -456.655 where: short stacking energy: -217.674 Base-Backbone interact. energy: -0.630 local terms energy: -263.818401 where: bonds (distance) C4'-P energy: -54.314 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -612.558951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.558951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.821588 (E_RNA) where: Base-Base interactions energy: -377.138 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.560 local terms energy: -235.123860 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -630.495761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.495761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.105083 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -178.964 Base-Backbone interact. energy: 0.907 local terms energy: -242.818206 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -39.908 tors. eta vs tors. theta energy: -39.689 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -570.041302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630300 (E_RNA) where: Base-Base interactions energy: -344.036 where: short stacking energy: -161.063 Base-Backbone interact. energy: 1.433 local terms energy: -228.026975 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -570.641532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.641532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205105 (E_RNA) where: Base-Base interactions energy: -363.364 where: short stacking energy: -157.172 Base-Backbone interact. energy: -3.194 local terms energy: -204.647338 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -36.098 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1005.449690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.449690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.829438 (E_RNA) where: Base-Base interactions energy: -666.813 where: short stacking energy: -297.845 Base-Backbone interact. energy: -0.886 local terms energy: -338.130873 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -67.844 flat angles C4'-P-C4' energy: -71.937 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -94.975 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -952.139012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.139012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.625291 (E_RNA) where: Base-Base interactions energy: -622.072 where: short stacking energy: -293.037 Base-Backbone interact. energy: 0.648 local terms energy: -331.201424 where: bonds (distance) C4'-P energy: -65.473 bonds (distance) P-C4' energy: -66.545 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -47.460 tors. eta vs tors. theta energy: -87.550 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -924.360840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.360840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.588213 (E_RNA) where: Base-Base interactions energy: -600.382 where: short stacking energy: -280.375 Base-Backbone interact. energy: -0.238 local terms energy: -323.968547 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -64.685 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -88.231 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -846.112209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.112209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.267838 (E_RNA) where: Base-Base interactions energy: -542.837 where: short stacking energy: -252.238 Base-Backbone interact. energy: -0.920 local terms energy: -302.511230 where: bonds (distance) C4'-P energy: -64.686 bonds (distance) P-C4' energy: -68.566 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -750.152873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.152873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.574320 (E_RNA) where: Base-Base interactions energy: -490.692 where: short stacking energy: -232.569 Base-Backbone interact. energy: -0.912 local terms energy: -258.970151 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -53.761 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -699.737254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.737254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.217912 (E_RNA) where: Base-Base interactions energy: -461.979 where: short stacking energy: -225.389 Base-Backbone interact. energy: -0.979 local terms energy: -237.260204 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -70.536 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -627.374468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.374468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.642423 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -198.961 Base-Backbone interact. energy: 1.508 local terms energy: -235.149016 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -53.698 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -629.749384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.749384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.878199 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -188.767 Base-Backbone interact. energy: 0.248 local terms energy: -236.018263 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -639.137287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.137287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.742753 (E_RNA) where: Base-Base interactions energy: -393.690 where: short stacking energy: -179.266 Base-Backbone interact. energy: -1.047 local terms energy: -245.006348 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -63.508 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -564.991395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560889 (E_RNA) where: Base-Base interactions energy: -346.811 where: short stacking energy: -146.885 Base-Backbone interact. energy: 1.121 local terms energy: -219.870960 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1000.755098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.755098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.863936 (E_RNA) where: Base-Base interactions energy: -666.202 where: short stacking energy: -306.443 Base-Backbone interact. energy: 0.455 local terms energy: -335.116879 where: bonds (distance) C4'-P energy: -58.618 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -71.398 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -86.244 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -968.168146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.168146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.696000 (E_RNA) where: Base-Base interactions energy: -633.810 where: short stacking energy: -300.330 Base-Backbone interact. energy: 0.234 local terms energy: -335.120460 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -71.017 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -96.515 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: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -935.904206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.904206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.287298 (E_RNA) where: Base-Base interactions energy: -607.536 where: short stacking energy: -285.131 Base-Backbone interact. energy: -1.910 local terms energy: -326.841001 where: bonds (distance) C4'-P energy: -59.376 bonds (distance) P-C4' energy: -68.215 flat angles C4'-P-C4' energy: -68.367 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -82.260 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -849.667147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.667147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.793290 (E_RNA) where: Base-Base interactions energy: -548.139 where: short stacking energy: -259.178 Base-Backbone interact. energy: 0.671 local terms energy: -302.325051 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -68.009 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -74.538 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -746.797519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.797519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.583692 (E_RNA) where: Base-Base interactions energy: -491.379 where: short stacking energy: -231.199 Base-Backbone interact. energy: -1.194 local terms energy: -255.010036 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -58.046 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: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -700.555196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.555196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.085741 (E_RNA) where: Base-Base interactions energy: -445.013 where: short stacking energy: -208.040 Base-Backbone interact. energy: -0.284 local terms energy: -255.788767 where: bonds (distance) C4'-P energy: -53.858 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -643.732509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.732509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.188870 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -192.669 Base-Backbone interact. energy: -1.384 local terms energy: -250.344009 where: bonds (distance) C4'-P energy: -56.685 bonds (distance) P-C4' energy: -55.268 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -623.909547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.909547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.194817 (E_RNA) where: Base-Base interactions energy: -386.041 where: short stacking energy: -156.492 Base-Backbone interact. energy: -1.324 local terms energy: -236.829589 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -65.697 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -651.035427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.035427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.659139 (E_RNA) where: Base-Base interactions energy: -412.702 where: short stacking energy: -190.268 Base-Backbone interact. energy: 1.880 local terms energy: -240.837084 where: bonds (distance) C4'-P energy: -53.395 bonds (distance) P-C4' energy: -57.688 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -563.801781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144710 (E_RNA) where: Base-Base interactions energy: -354.791 where: short stacking energy: -163.908 Base-Backbone interact. energy: 1.921 local terms energy: -211.275269 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1009.520247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.520247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.181220 (E_RNA) where: Base-Base interactions energy: -681.849 where: short stacking energy: -299.581 Base-Backbone interact. energy: -0.438 local terms energy: -327.894604 where: bonds (distance) C4'-P energy: -64.051 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -52.710 tors. eta vs tors. theta energy: -87.468 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -946.842124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.842124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.158219 (E_RNA) where: Base-Base interactions energy: -621.696 where: short stacking energy: -290.718 Base-Backbone interact. energy: -1.900 local terms energy: -324.562038 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -71.391 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -88.632 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -955.060824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.193633 (E_RNA) where: Base-Base interactions energy: -635.664 where: short stacking energy: -305.650 Base-Backbone interact. energy: -2.191 local terms energy: -317.338684 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -59.465 flat angles C4'-P-C4' energy: -67.206 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -92.779 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -827.378577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.378577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.550644 (E_RNA) where: Base-Base interactions energy: -554.978 where: short stacking energy: -261.625 Base-Backbone interact. energy: 0.056 local terms energy: -272.628244 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -59.337 flat angles P-C4'-P energy: -43.390 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -748.547258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.547258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.703274 (E_RNA) where: Base-Base interactions energy: -461.689 where: short stacking energy: -213.029 Base-Backbone interact. energy: -1.629 local terms energy: -285.384930 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -67.010 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -699.269811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.269811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.662320 (E_RNA) where: Base-Base interactions energy: -440.038 where: short stacking energy: -218.612 Base-Backbone interact. energy: -1.344 local terms energy: -259.280677 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -51.624 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -685.355731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.355731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.200476 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -209.643 Base-Backbone interact. energy: 0.240 local terms energy: -250.291553 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -58.104 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -49.675 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -608.116602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.116602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.812963 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -184.996 Base-Backbone interact. energy: -0.533 local terms energy: -211.686021 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -628.290575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.290575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625760 (E_RNA) where: Base-Base interactions energy: -376.562 where: short stacking energy: -171.918 Base-Backbone interact. energy: 0.568 local terms energy: -252.632431 where: bonds (distance) C4'-P energy: -57.789 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -563.581526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879537 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -152.264 Base-Backbone interact. energy: -2.442 local terms energy: -186.548197 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -55.718 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1024.441489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.441489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.679620 (E_RNA) where: Base-Base interactions energy: -691.231 where: short stacking energy: -326.685 Base-Backbone interact. energy: -1.194 local terms energy: -333.254831 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -58.544 flat angles C4'-P-C4' energy: -73.180 flat angles P-C4'-P energy: -49.061 tors. eta vs tors. theta energy: -94.156 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: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -924.168430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.168430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.403363 (E_RNA) where: Base-Base interactions energy: -613.173 where: short stacking energy: -285.009 Base-Backbone interact. energy: -0.745 local terms energy: -310.485303 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -79.352 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -944.461436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.461436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.760463 (E_RNA) where: Base-Base interactions energy: -624.556 where: short stacking energy: -288.435 Base-Backbone interact. energy: -0.734 local terms energy: -319.470444 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -63.158 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -53.793 tors. eta vs tors. theta energy: -84.132 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -829.097156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.097156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.854146 (E_RNA) where: Base-Base interactions energy: -522.395 where: short stacking energy: -242.577 Base-Backbone interact. energy: -0.958 local terms energy: -306.501612 where: bonds (distance) C4'-P energy: -62.478 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -64.871 flat angles P-C4'-P energy: -49.390 tors. eta vs tors. theta energy: -69.995 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -748.463266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.463266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.277926 (E_RNA) where: Base-Base interactions energy: -473.739 where: short stacking energy: -207.024 Base-Backbone interact. energy: -1.577 local terms energy: -273.961828 where: bonds (distance) C4'-P energy: -63.168 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -58.503 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -688.511131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.511131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.898918 (E_RNA) where: Base-Base interactions energy: -426.297 where: short stacking energy: -213.962 Base-Backbone interact. energy: -0.461 local terms energy: -262.140367 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -57.472 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -672.460984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.460984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.761615 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -190.590 Base-Backbone interact. energy: -0.863 local terms energy: -250.443127 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -678.990616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.990616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.172411 (E_RNA) where: Base-Base interactions energy: -430.277 where: short stacking energy: -205.037 Base-Backbone interact. energy: 2.612 local terms energy: -251.506950 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -587.025737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426129 (E_RNA) where: Base-Base interactions energy: -345.977 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.756 local terms energy: -240.693729 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -47.261 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -544.966438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599837 (E_RNA) where: Base-Base interactions energy: -321.342 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.588 local terms energy: -223.670231 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1012.250112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.250112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.602669 (E_RNA) where: Base-Base interactions energy: -665.699 where: short stacking energy: -322.103 Base-Backbone interact. energy: 0.891 local terms energy: -347.794701 where: bonds (distance) C4'-P energy: -65.787 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -76.033 flat angles P-C4'-P energy: -56.003 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -942.061331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.061331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.399565 (E_RNA) where: Base-Base interactions energy: -618.225 where: short stacking energy: -296.261 Base-Backbone interact. energy: 2.911 local terms energy: -327.085578 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -73.796 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -91.956 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -948.511167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.511167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.615996 (E_RNA) where: Base-Base interactions energy: -636.323 where: short stacking energy: -290.858 Base-Backbone interact. energy: -1.886 local terms energy: -310.407486 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -48.926 tors. eta vs tors. theta energy: -89.803 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -832.038665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.038665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.359101 (E_RNA) where: Base-Base interactions energy: -546.023 where: short stacking energy: -240.692 Base-Backbone interact. energy: 4.509 local terms energy: -290.844617 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -73.246 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -69.812 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -767.312170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.312170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.481942 (E_RNA) where: Base-Base interactions energy: -480.654 where: short stacking energy: -225.376 Base-Backbone interact. energy: 3.063 local terms energy: -289.890436 where: bonds (distance) C4'-P energy: -60.970 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -69.932 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: 164 Temperature: 1.150000 Total energy: -704.252474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.252474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.482322 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -224.453 Base-Backbone interact. energy: 1.827 local terms energy: -266.671351 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -62.418 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -54.767 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -683.504067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.504067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.165833 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -205.800 Base-Backbone interact. energy: -1.364 local terms energy: -248.000723 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -665.992708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.992708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.048566 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -212.303 Base-Backbone interact. energy: 2.687 local terms energy: -242.744917 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -59.574 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -587.056555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.056555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678802 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -174.849 Base-Backbone interact. energy: -0.317 local terms energy: -222.877325 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -598.450907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747707 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -179.428 Base-Backbone interact. energy: -0.955 local terms energy: -213.476700 where: bonds (distance) C4'-P energy: -54.317 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1006.857452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.857452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.164116 (E_RNA) where: Base-Base interactions energy: -639.879 where: short stacking energy: -297.408 Base-Backbone interact. energy: -1.060 local terms energy: -366.225539 where: bonds (distance) C4'-P energy: -74.243 bonds (distance) P-C4' energy: -75.028 flat angles C4'-P-C4' energy: -79.354 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -87.073 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -980.150879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.150879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.304467 (E_RNA) where: Base-Base interactions energy: -657.350 where: short stacking energy: -306.705 Base-Backbone interact. energy: 0.086 local terms energy: -323.039659 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -65.569 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -98.498 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -920.477851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.477851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.459369 (E_RNA) where: Base-Base interactions energy: -596.910 where: short stacking energy: -268.118 Base-Backbone interact. energy: -3.281 local terms energy: -321.268420 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -70.682 flat angles C4'-P-C4' energy: -75.846 flat angles P-C4'-P energy: -47.566 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -836.667477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.667477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.046424 (E_RNA) where: Base-Base interactions energy: -529.801 where: short stacking energy: -248.634 Base-Backbone interact. energy: -0.422 local terms energy: -306.823635 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -772.413866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.413866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.782455 (E_RNA) where: Base-Base interactions energy: -476.436 where: short stacking energy: -228.609 Base-Backbone interact. energy: -2.280 local terms energy: -294.066413 where: bonds (distance) C4'-P energy: -63.568 bonds (distance) P-C4' energy: -64.025 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -65.506 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -714.275926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.275926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.658444 (E_RNA) where: Base-Base interactions energy: -438.620 where: short stacking energy: -213.407 Base-Backbone interact. energy: -0.367 local terms energy: -275.671607 where: bonds (distance) C4'-P energy: -65.749 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -51.292 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -644.323583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.323583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.542790 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -194.553 Base-Backbone interact. energy: -1.454 local terms energy: -245.982907 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -58.431 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -659.488490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.488490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.860978 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -205.382 Base-Backbone interact. energy: -0.764 local terms energy: -241.585555 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -58.760 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -56.433 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -592.171829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.171829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449252 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -181.837 Base-Backbone interact. energy: -1.506 local terms energy: -219.688929 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -537.856088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242017 (E_RNA) where: Base-Base interactions energy: -319.928 where: short stacking energy: -126.111 Base-Backbone interact. energy: 1.363 local terms energy: -219.677511 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1004.333067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.333067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.177591 (E_RNA) where: Base-Base interactions energy: -667.370 where: short stacking energy: -313.961 Base-Backbone interact. energy: -1.113 local terms energy: -336.694691 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -90.861 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: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -963.443814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.443814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.507912 (E_RNA) where: Base-Base interactions energy: -644.208 where: short stacking energy: -309.123 Base-Backbone interact. energy: -1.372 local terms energy: -317.928196 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -58.533 flat angles C4'-P-C4' energy: -65.820 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -93.456 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -950.442573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.442573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.801955 (E_RNA) where: Base-Base interactions energy: -619.825 where: short stacking energy: -273.204 Base-Backbone interact. energy: 0.678 local terms energy: -331.655807 where: bonds (distance) C4'-P energy: -71.403 bonds (distance) P-C4' energy: -75.866 flat angles C4'-P-C4' energy: -61.269 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -78.822 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -814.821992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.821992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.009190 (E_RNA) where: Base-Base interactions energy: -536.338 where: short stacking energy: -246.393 Base-Backbone interact. energy: -1.927 local terms energy: -276.743627 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -737.172672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.172672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.356662 (E_RNA) where: Base-Base interactions energy: -452.727 where: short stacking energy: -215.118 Base-Backbone interact. energy: -1.470 local terms energy: -283.160095 where: bonds (distance) C4'-P energy: -63.026 bonds (distance) P-C4' energy: -62.055 flat angles C4'-P-C4' energy: -65.169 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -698.532510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.532510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.206982 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -209.517 Base-Backbone interact. energy: -0.738 local terms energy: -276.465506 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -59.623 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -675.192535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.192535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.529155 (E_RNA) where: Base-Base interactions energy: -410.483 where: short stacking energy: -193.973 Base-Backbone interact. energy: -1.265 local terms energy: -263.780970 where: bonds (distance) C4'-P energy: -60.783 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -53.109 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -636.089128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.089128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.382663 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -188.644 Base-Backbone interact. energy: -1.458 local terms energy: -226.836629 where: bonds (distance) C4'-P energy: -58.361 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -561.720689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.522897 (E_RNA) where: Base-Base interactions energy: -342.419 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.338 local terms energy: -224.765360 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 5.802 (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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -530.560073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.560073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043437 (E_RNA) where: Base-Base interactions energy: -308.790 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.907 local terms energy: -222.346507 where: bonds (distance) C4'-P energy: -60.124 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -28.838 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1034.624306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.624306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.230466 (E_RNA) where: Base-Base interactions energy: -696.341 where: short stacking energy: -299.644 Base-Backbone interact. energy: -1.983 local terms energy: -336.906758 where: bonds (distance) C4'-P energy: -65.112 bonds (distance) P-C4' energy: -63.241 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -89.248 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: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -969.470702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.470702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.886177 (E_RNA) where: Base-Base interactions energy: -633.825 where: short stacking energy: -288.872 Base-Backbone interact. energy: -0.608 local terms energy: -335.453309 where: bonds (distance) C4'-P energy: -59.817 bonds (distance) P-C4' energy: -67.773 flat angles C4'-P-C4' energy: -69.223 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -93.830 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -977.521748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.521748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.957130 (E_RNA) where: Base-Base interactions energy: -635.999 where: short stacking energy: -298.900 Base-Backbone interact. energy: -0.692 local terms energy: -341.266464 where: bonds (distance) C4'-P energy: -60.324 bonds (distance) P-C4' energy: -62.621 flat angles C4'-P-C4' energy: -72.191 flat angles P-C4'-P energy: -45.626 tors. eta vs tors. theta energy: -100.505 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: 167 Temperature: 1.050000 Total energy: -800.565778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.565778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.775107 (E_RNA) where: Base-Base interactions energy: -527.837 where: short stacking energy: -236.008 Base-Backbone interact. energy: -1.882 local terms energy: -271.056328 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -777.786334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.786334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.594988 (E_RNA) where: Base-Base interactions energy: -487.111 where: short stacking energy: -233.354 Base-Backbone interact. energy: -0.716 local terms energy: -290.768181 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -66.803 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -67.499 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -708.932508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.932508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.148241 (E_RNA) where: Base-Base interactions energy: -446.580 where: short stacking energy: -196.470 Base-Backbone interact. energy: 0.200 local terms energy: -262.767955 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -64.456 flat angles C4'-P-C4' energy: -57.203 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -661.104523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.104523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.554947 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -191.967 Base-Backbone interact. energy: 0.802 local terms energy: -247.255053 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -55.301 flat angles C4'-P-C4' energy: -59.066 flat angles P-C4'-P energy: -41.232 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -646.792664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.792664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.485449 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -198.071 Base-Backbone interact. energy: -0.386 local terms energy: -249.884991 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -66.072 flat angles P-C4'-P energy: -40.477 tors. eta vs tors. theta energy: -37.807 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -589.918061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.918061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831227 (E_RNA) where: Base-Base interactions energy: -361.563 where: short stacking energy: -166.518 Base-Backbone interact. energy: -1.827 local terms energy: -227.441324 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -60.183 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -30.951 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -539.746645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.746645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818907 (E_RNA) where: Base-Base interactions energy: -334.794 where: short stacking energy: -154.434 Base-Backbone interact. energy: -0.727 local terms energy: -206.298619 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -55.004 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -19.675 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: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1044.913964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.913964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.141858 (E_RNA) where: Base-Base interactions energy: -709.906 where: short stacking energy: -313.155 Base-Backbone interact. energy: -0.968 local terms energy: -334.267919 where: bonds (distance) C4'-P energy: -63.009 bonds (distance) P-C4' energy: -64.498 flat angles C4'-P-C4' energy: -70.371 flat angles P-C4'-P energy: -45.032 tors. eta vs tors. theta energy: -91.359 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -973.432499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.432499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.012243 (E_RNA) where: Base-Base interactions energy: -633.205 where: short stacking energy: -304.368 Base-Backbone interact. energy: -1.155 local terms energy: -339.651829 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -68.383 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -48.578 tors. eta vs tors. theta energy: -94.275 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -932.845812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.845812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.108919 (E_RNA) where: Base-Base interactions energy: -618.187 where: short stacking energy: -286.375 Base-Backbone interact. energy: -1.752 local terms energy: -313.170126 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -64.736 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -89.225 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -824.863719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.863719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.566808 (E_RNA) where: Base-Base interactions energy: -526.102 where: short stacking energy: -254.099 Base-Backbone interact. energy: -2.750 local terms energy: -296.714973 where: bonds (distance) C4'-P energy: -58.609 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -65.680 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -66.703 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -752.461091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.461091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.712369 (E_RNA) where: Base-Base interactions energy: -463.730 where: short stacking energy: -234.126 Base-Backbone interact. energy: 2.058 local terms energy: -291.040079 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -74.652 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -63.250 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -704.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.596300 (E_RNA) where: Base-Base interactions energy: -436.756 where: short stacking energy: -206.251 Base-Backbone interact. energy: -1.018 local terms energy: -266.821645 where: bonds (distance) C4'-P energy: -57.276 bonds (distance) P-C4' energy: -60.017 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -677.213188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.213188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.467412 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -188.016 Base-Backbone interact. energy: 0.327 local terms energy: -262.618478 where: bonds (distance) C4'-P energy: -56.172 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -622.836806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.836806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.541233 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -182.221 Base-Backbone interact. energy: 1.302 local terms energy: -240.857829 where: bonds (distance) C4'-P energy: -61.221 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -50.740 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -592.668151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978750 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -176.847 Base-Backbone interact. energy: -0.836 local terms energy: -224.789694 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -543.056950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536930 (E_RNA) where: Base-Base interactions energy: -326.543 where: short stacking energy: -142.190 Base-Backbone interact. energy: -1.058 local terms energy: -215.935548 where: bonds (distance) C4'-P energy: -51.577 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1024.874871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.874871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.331197 (E_RNA) where: Base-Base interactions energy: -689.937 where: short stacking energy: -308.618 Base-Backbone interact. energy: -0.294 local terms energy: -335.100417 where: bonds (distance) C4'-P energy: -62.091 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -69.692 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -95.568 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -955.830582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.830582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.973106 (E_RNA) where: Base-Base interactions energy: -619.185 where: short stacking energy: -294.585 Base-Backbone interact. energy: -1.479 local terms energy: -335.308828 where: bonds (distance) C4'-P energy: -63.149 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -88.897 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -976.129904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.129904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.640488 (E_RNA) where: Base-Base interactions energy: -641.373 where: short stacking energy: -293.678 Base-Backbone interact. energy: -0.994 local terms energy: -334.273759 where: bonds (distance) C4'-P energy: -68.873 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -49.545 tors. eta vs tors. theta energy: -86.358 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -846.323241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.323241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.770161 (E_RNA) where: Base-Base interactions energy: -565.074 where: short stacking energy: -265.459 Base-Backbone interact. energy: 1.423 local terms energy: -283.120157 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -42.480 tors. eta vs tors. theta energy: -69.876 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -768.720838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.720838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.899369 (E_RNA) where: Base-Base interactions energy: -494.639 where: short stacking energy: -247.607 Base-Backbone interact. energy: 1.460 local terms energy: -275.720141 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -709.436767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.436767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.911092 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -218.561 Base-Backbone interact. energy: 1.403 local terms energy: -275.518567 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -682.474452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.474452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.942847 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -200.234 Base-Backbone interact. energy: -2.257 local terms energy: -247.540953 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -41.307 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -604.174297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.174297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.300652 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -179.616 Base-Backbone interact. energy: 3.128 local terms energy: -242.725825 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -63.608 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -37.547 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -586.016774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.016774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504417 (E_RNA) where: Base-Base interactions energy: -370.674 where: short stacking energy: -161.824 Base-Backbone interact. energy: -2.167 local terms energy: -213.663682 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -547.992104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.992104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582565 (E_RNA) where: Base-Base interactions energy: -342.804 where: short stacking energy: -163.571 Base-Backbone interact. energy: -1.882 local terms energy: -203.895659 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1013.503986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.503986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.177984 (E_RNA) where: Base-Base interactions energy: -679.673 where: short stacking energy: -299.442 Base-Backbone interact. energy: 2.821 local terms energy: -337.325762 where: bonds (distance) C4'-P energy: -59.884 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -75.773 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -980.061811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.061811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.398431 (E_RNA) where: Base-Base interactions energy: -639.539 where: short stacking energy: -305.067 Base-Backbone interact. energy: -0.322 local terms energy: -340.537348 where: bonds (distance) C4'-P energy: -56.704 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -70.259 flat angles P-C4'-P energy: -48.438 tors. eta vs tors. theta energy: -98.579 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -961.139410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.139410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.119802 (E_RNA) where: Base-Base interactions energy: -637.757 where: short stacking energy: -272.305 Base-Backbone interact. energy: -0.611 local terms energy: -324.751313 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -85.564 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -861.944931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.944931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.225179 (E_RNA) where: Base-Base interactions energy: -577.039 where: short stacking energy: -262.419 Base-Backbone interact. energy: -0.964 local terms energy: -284.222228 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -40.692 tors. eta vs tors. theta energy: -73.204 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -769.663694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.663694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.813685 (E_RNA) where: Base-Base interactions energy: -490.060 where: short stacking energy: -225.638 Base-Backbone interact. energy: -1.329 local terms energy: -278.424693 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -719.733976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.733976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.772528 (E_RNA) where: Base-Base interactions energy: -455.963 where: short stacking energy: -226.838 Base-Backbone interact. energy: -0.256 local terms energy: -264.553934 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -57.033 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -57.789 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: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -665.683006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.683006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.999069 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -205.114 Base-Backbone interact. energy: 3.167 local terms energy: -235.299081 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -604.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.121630 (E_RNA) where: Base-Base interactions energy: -398.319 where: short stacking energy: -175.903 Base-Backbone interact. energy: -0.613 local terms energy: -206.189858 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -60.153 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -28.526 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -556.982448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525582 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -164.826 Base-Backbone interact. energy: -1.468 local terms energy: -207.157876 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -55.566 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -583.112438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.112438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.103824 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -169.129 Base-Backbone interact. energy: 2.460 local terms energy: -206.940921 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -26.315 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: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1019.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.771947 (E_RNA) where: Base-Base interactions energy: -686.361 where: short stacking energy: -309.914 Base-Backbone interact. energy: -1.083 local terms energy: -332.328217 where: bonds (distance) C4'-P energy: -66.860 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -92.822 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1003.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.760195 (E_RNA) where: Base-Base interactions energy: -675.361 where: short stacking energy: -309.695 Base-Backbone interact. energy: -0.063 local terms energy: -328.336877 where: bonds (distance) C4'-P energy: -54.524 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -65.236 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -96.329 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -975.161690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.161690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.545829 (E_RNA) where: Base-Base interactions energy: -642.751 where: short stacking energy: -308.931 Base-Backbone interact. energy: -1.574 local terms energy: -331.220380 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -71.488 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -93.827 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -845.264749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.264749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.723560 (E_RNA) where: Base-Base interactions energy: -530.306 where: short stacking energy: -266.255 Base-Backbone interact. energy: 0.604 local terms energy: -316.022192 where: bonds (distance) C4'-P energy: -64.413 bonds (distance) P-C4' energy: -58.442 flat angles C4'-P-C4' energy: -66.943 flat angles P-C4'-P energy: -46.544 tors. eta vs tors. theta energy: -79.680 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -800.212785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.212785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.617537 (E_RNA) where: Base-Base interactions energy: -519.374 where: short stacking energy: -252.741 Base-Backbone interact. energy: -0.376 local terms energy: -280.867425 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -76.584 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -714.970482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.970482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.500393 (E_RNA) where: Base-Base interactions energy: -451.416 where: short stacking energy: -217.609 Base-Backbone interact. energy: -0.531 local terms energy: -263.553234 where: bonds (distance) C4'-P energy: -57.708 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -55.674 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: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -647.241136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.241136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.973297 (E_RNA) where: Base-Base interactions energy: -410.994 where: short stacking energy: -182.169 Base-Backbone interact. energy: 1.649 local terms energy: -238.628171 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -622.334774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.334774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.609128 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.777 local terms energy: -232.125348 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -541.353302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.483892 (E_RNA) where: Base-Base interactions energy: -343.438 where: short stacking energy: -164.271 Base-Backbone interact. energy: -0.689 local terms energy: -198.356637 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -55.434 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -601.494208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.494208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.827990 (E_RNA) where: Base-Base interactions energy: -381.265 where: short stacking energy: -161.505 Base-Backbone interact. energy: -3.304 local terms energy: -217.258213 where: bonds (distance) C4'-P energy: -62.785 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1015.194415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.194415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.779716 (E_RNA) where: Base-Base interactions energy: -674.715 where: short stacking energy: -304.681 Base-Backbone interact. energy: 0.040 local terms energy: -341.104056 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -70.911 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -92.364 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -970.337095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.337095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.483391 (E_RNA) where: Base-Base interactions energy: -640.226 where: short stacking energy: -301.918 Base-Backbone interact. energy: -1.248 local terms energy: -329.008835 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -62.128 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -91.933 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -958.158850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.158850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.269327 (E_RNA) where: Base-Base interactions energy: -616.700 where: short stacking energy: -292.636 Base-Backbone interact. energy: -0.859 local terms energy: -341.710259 where: bonds (distance) C4'-P energy: -63.008 bonds (distance) P-C4' energy: -70.639 flat angles C4'-P-C4' energy: -68.186 flat angles P-C4'-P energy: -45.627 tors. eta vs tors. theta energy: -94.250 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -881.678330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.678330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.211215 (E_RNA) where: Base-Base interactions energy: -572.994 where: short stacking energy: -268.013 Base-Backbone interact. energy: -0.553 local terms energy: -308.664629 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -62.315 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -45.745 tors. eta vs tors. theta energy: -79.325 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -767.571022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.571022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.863873 (E_RNA) where: Base-Base interactions energy: -490.693 where: short stacking energy: -219.135 Base-Backbone interact. energy: 0.551 local terms energy: -277.721865 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -62.471 flat angles C4'-P-C4' energy: -55.193 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -690.552797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.552797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.734404 (E_RNA) where: Base-Base interactions energy: -443.654 where: short stacking energy: -202.503 Base-Backbone interact. energy: -2.137 local terms energy: -244.943344 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -60.277 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -617.195748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.195748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.689774 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -177.572 Base-Backbone interact. energy: 0.848 local terms energy: -244.418364 where: bonds (distance) C4'-P energy: -63.970 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -614.970859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.970859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.307153 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -157.270 Base-Backbone interact. energy: -1.243 local terms energy: -250.185438 where: bonds (distance) C4'-P energy: -61.736 bonds (distance) P-C4' energy: -63.166 flat angles C4'-P-C4' energy: -57.493 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -625.250325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.250325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.830255 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -188.983 Base-Backbone interact. energy: -1.029 local terms energy: -222.111220 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -55.323 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -551.714290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.714290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355097 (E_RNA) where: Base-Base interactions energy: -337.992 where: short stacking energy: -137.612 Base-Backbone interact. energy: 0.311 local terms energy: -214.673849 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -53.877 flat angles P-C4'-P energy: -37.597 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1007.758961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.758961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.918757 (E_RNA) where: Base-Base interactions energy: -676.646 where: short stacking energy: -293.526 Base-Backbone interact. energy: -1.086 local terms energy: -330.186779 where: bonds (distance) C4'-P energy: -63.154 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -72.292 flat angles P-C4'-P energy: -47.524 tors. eta vs tors. theta energy: -84.428 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -988.519599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.519599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.980304 (E_RNA) where: Base-Base interactions energy: -669.817 where: short stacking energy: -301.737 Base-Backbone interact. energy: -0.536 local terms energy: -318.627640 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -88.662 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -910.761894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.761894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.523663 (E_RNA) where: Base-Base interactions energy: -605.180 where: short stacking energy: -282.168 Base-Backbone interact. energy: 0.760 local terms energy: -307.103524 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -83.589 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -873.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.690707 (E_RNA) where: Base-Base interactions energy: -576.914 where: short stacking energy: -245.369 Base-Backbone interact. energy: 0.444 local terms energy: -297.220818 where: bonds (distance) C4'-P energy: -59.363 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -73.867 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -770.611998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.611998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.170985 (E_RNA) where: Base-Base interactions energy: -484.929 where: short stacking energy: -215.845 Base-Backbone interact. energy: -0.796 local terms energy: -285.446104 where: bonds (distance) C4'-P energy: -57.051 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -59.398 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -703.384522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.384522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.821848 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -202.695 Base-Backbone interact. energy: -0.666 local terms energy: -259.517261 where: bonds (distance) C4'-P energy: -63.408 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -630.978244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.978244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.444716 (E_RNA) where: Base-Base interactions energy: -393.853 where: short stacking energy: -181.949 Base-Backbone interact. energy: -0.988 local terms energy: -236.604000 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -654.140143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.140143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.556785 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -184.478 Base-Backbone interact. energy: -0.346 local terms energy: -229.203630 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -43.422 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -602.216208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.010421 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -156.292 Base-Backbone interact. energy: -1.173 local terms energy: -245.127908 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -63.851 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -36.680 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -549.324391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.324391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.449910 (E_RNA) where: Base-Base interactions energy: -333.163 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.321 local terms energy: -215.965629 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -60.617 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1005.841998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.841998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.110763 (E_RNA) where: Base-Base interactions energy: -666.682 where: short stacking energy: -292.624 Base-Backbone interact. energy: -1.437 local terms energy: -337.991936 where: bonds (distance) C4'-P energy: -60.546 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -77.258 flat angles P-C4'-P energy: -53.926 tors. eta vs tors. theta energy: -91.028 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -962.046993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.046993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.655456 (E_RNA) where: Base-Base interactions energy: -623.754 where: short stacking energy: -290.244 Base-Backbone interact. energy: -2.412 local terms energy: -336.489460 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -62.260 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -91.635 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -911.209163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.209163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.176730 (E_RNA) where: Base-Base interactions energy: -586.668 where: short stacking energy: -281.915 Base-Backbone interact. energy: 1.150 local terms energy: -326.659435 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -66.335 flat angles C4'-P-C4' energy: -67.488 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -88.792 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: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -862.750736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.750736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.987679 (E_RNA) where: Base-Base interactions energy: -573.538 where: short stacking energy: -271.887 Base-Backbone interact. energy: -0.081 local terms energy: -289.368790 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -60.754 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -755.633492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.633492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.938928 (E_RNA) where: Base-Base interactions energy: -473.946 where: short stacking energy: -237.540 Base-Backbone interact. energy: 0.363 local terms energy: -282.356061 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -60.719 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -703.490341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.490341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.592355 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -206.020 Base-Backbone interact. energy: -0.119 local terms energy: -260.857596 where: bonds (distance) C4'-P energy: -62.901 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -54.506 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -659.499732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.499732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.104684 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -179.452 Base-Backbone interact. energy: 0.723 local terms energy: -268.713031 where: bonds (distance) C4'-P energy: -65.377 bonds (distance) P-C4' energy: -62.123 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -625.854007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.854007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.042330 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -169.810 Base-Backbone interact. energy: 0.013 local terms energy: -238.630038 where: bonds (distance) C4'-P energy: -57.997 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -640.579077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.579077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.255623 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -163.502 Base-Backbone interact. energy: 0.837 local terms energy: -258.143343 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -66.727 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -585.248199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918556 (E_RNA) where: Base-Base interactions energy: -387.738 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.599 local terms energy: -197.581788 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -33.560 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -980.058011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.058011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.571394 (E_RNA) where: Base-Base interactions energy: -647.088 where: short stacking energy: -273.355 Base-Backbone interact. energy: -1.172 local terms energy: -332.311702 where: bonds (distance) C4'-P energy: -69.098 bonds (distance) P-C4' energy: -61.750 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -46.159 tors. eta vs tors. theta energy: -83.397 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: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -949.026948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.026948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.629341 (E_RNA) where: Base-Base interactions energy: -603.219 where: short stacking energy: -285.387 Base-Backbone interact. energy: 0.367 local terms energy: -346.776554 where: bonds (distance) C4'-P energy: -62.540 bonds (distance) P-C4' energy: -64.602 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -58.549 tors. eta vs tors. theta energy: -90.985 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -945.187418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.187418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.213210 (E_RNA) where: Base-Base interactions energy: -626.099 where: short stacking energy: -276.309 Base-Backbone interact. energy: -0.546 local terms energy: -318.568467 where: bonds (distance) C4'-P energy: -52.318 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -76.817 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -80.850 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -911.079920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.079920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.403952 (E_RNA) where: Base-Base interactions energy: -600.886 where: short stacking energy: -265.103 Base-Backbone interact. energy: -1.336 local terms energy: -309.182851 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -71.766 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -74.416 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -731.359843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.359843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.751816 (E_RNA) where: Base-Base interactions energy: -457.459 where: short stacking energy: -200.923 Base-Backbone interact. energy: -1.005 local terms energy: -273.286920 where: bonds (distance) C4'-P energy: -50.812 bonds (distance) P-C4' energy: -64.630 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -56.124 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -733.637998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.637998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.162432 (E_RNA) where: Base-Base interactions energy: -464.869 where: short stacking energy: -226.082 Base-Backbone interact. energy: -1.435 local terms energy: -267.858816 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -56.792 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -646.937208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.937208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.951792 (E_RNA) where: Base-Base interactions energy: -410.487 where: short stacking energy: -209.140 Base-Backbone interact. energy: -1.080 local terms energy: -235.385635 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -625.034991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.034991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.505294 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -168.625 Base-Backbone interact. energy: 0.887 local terms energy: -246.370096 where: bonds (distance) C4'-P energy: -48.774 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -39.270 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -574.919979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.936124 (E_RNA) where: Base-Base interactions energy: -339.933 where: short stacking energy: -169.893 Base-Backbone interact. energy: -0.531 local terms energy: -236.471409 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -34.237 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -596.733106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.699494 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -182.261 Base-Backbone interact. energy: -1.613 local terms energy: -221.785743 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -37.528 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1009.335602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.335602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.653717 (E_RNA) where: Base-Base interactions energy: -663.509 where: short stacking energy: -301.279 Base-Backbone interact. energy: -0.760 local terms energy: -345.384712 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -78.025 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -93.451 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -959.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.412029 (E_RNA) where: Base-Base interactions energy: -629.516 where: short stacking energy: -302.251 Base-Backbone interact. energy: -0.637 local terms energy: -330.259389 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -67.035 flat angles P-C4'-P energy: -49.571 tors. eta vs tors. theta energy: -89.144 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: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -923.591944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.591944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.820820 (E_RNA) where: Base-Base interactions energy: -600.223 where: short stacking energy: -276.926 Base-Backbone interact. energy: 1.316 local terms energy: -324.913967 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -905.551989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.551989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.551989 (E_RNA) where: Base-Base interactions energy: -598.094 where: short stacking energy: -284.007 Base-Backbone interact. energy: 0.153 local terms energy: -307.611374 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -63.447 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -87.695 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -763.384939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.384939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.708782 (E_RNA) where: Base-Base interactions energy: -480.484 where: short stacking energy: -228.030 Base-Backbone interact. energy: -0.664 local terms energy: -282.560456 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -49.892 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -50.990 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -714.463074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.463074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.629781 (E_RNA) where: Base-Base interactions energy: -472.851 where: short stacking energy: -226.788 Base-Backbone interact. energy: -1.102 local terms energy: -240.677542 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -63.376 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -639.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.915345 (E_RNA) where: Base-Base interactions energy: -368.267 where: short stacking energy: -177.524 Base-Backbone interact. energy: 0.274 local terms energy: -271.922338 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -66.839 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -596.622373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715708 (E_RNA) where: Base-Base interactions energy: -370.002 where: short stacking energy: -177.002 Base-Backbone interact. energy: -0.055 local terms energy: -226.658910 where: bonds (distance) C4'-P energy: -52.014 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -45.239 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -559.486908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.486908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506415 (E_RNA) where: Base-Base interactions energy: -357.008 where: short stacking energy: -173.624 Base-Backbone interact. energy: -1.534 local terms energy: -201.963981 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -34.041 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -545.936467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.693481 (E_RNA) where: Base-Base interactions energy: -330.035 where: short stacking energy: -158.208 Base-Backbone interact. energy: -1.264 local terms energy: -215.394392 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1005.724134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.724134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.844026 (E_RNA) where: Base-Base interactions energy: -656.298 where: short stacking energy: -313.296 Base-Backbone interact. energy: -0.182 local terms energy: -349.363683 where: bonds (distance) C4'-P energy: -72.834 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -48.144 tors. eta vs tors. theta energy: -95.746 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -948.481699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.481699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.504484 (E_RNA) where: Base-Base interactions energy: -624.832 where: short stacking energy: -286.679 Base-Backbone interact. energy: -0.462 local terms energy: -324.209926 where: bonds (distance) C4'-P energy: -58.653 bonds (distance) P-C4' energy: -61.152 flat angles C4'-P-C4' energy: -68.685 flat angles P-C4'-P energy: -54.474 tors. eta vs tors. theta energy: -81.247 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: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -928.480092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.480092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.061362 (E_RNA) where: Base-Base interactions energy: -599.659 where: short stacking energy: -285.868 Base-Backbone interact. energy: -0.415 local terms energy: -328.988217 where: bonds (distance) C4'-P energy: -63.073 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -44.734 tors. eta vs tors. theta energy: -96.709 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -895.958063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.958063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.006589 (E_RNA) where: Base-Base interactions energy: -586.113 where: short stacking energy: -268.059 Base-Backbone interact. energy: -0.653 local terms energy: -309.241129 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -60.522 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -89.429 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -811.243827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.243827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.816267 (E_RNA) where: Base-Base interactions energy: -509.927 where: short stacking energy: -248.267 Base-Backbone interact. energy: -0.326 local terms energy: -301.563348 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -66.097 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -686.581941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.581941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.060809 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -211.794 Base-Backbone interact. energy: -0.347 local terms energy: -255.464718 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -58.279 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -686.670531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.670531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.635728 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -208.012 Base-Backbone interact. energy: -1.129 local terms energy: -239.170278 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -47.375 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -597.584332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.979454 (E_RNA) where: Base-Base interactions energy: -384.755 where: short stacking energy: -177.650 Base-Backbone interact. energy: 0.852 local terms energy: -214.076213 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -52.174 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -571.298103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728053 (E_RNA) where: Base-Base interactions energy: -352.688 where: short stacking energy: -172.407 Base-Backbone interact. energy: 0.006 local terms energy: -220.045992 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -32.812 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -512.526721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.526721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014632 (E_RNA) where: Base-Base interactions energy: -295.548 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.866 local terms energy: -219.601188 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -34.932 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1007.297386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.297386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.876058 (E_RNA) where: Base-Base interactions energy: -659.557 where: short stacking energy: -311.423 Base-Backbone interact. energy: -0.918 local terms energy: -347.401046 where: bonds (distance) C4'-P energy: -65.203 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -66.843 flat angles P-C4'-P energy: -50.681 tors. eta vs tors. theta energy: -99.196 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -971.470059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.470059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.727275 (E_RNA) where: Base-Base interactions energy: -653.912 where: short stacking energy: -296.237 Base-Backbone interact. energy: 0.120 local terms energy: -317.934862 where: bonds (distance) C4'-P energy: -62.845 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -75.821 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -88.204 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -929.121574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.121574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.243288 (E_RNA) where: Base-Base interactions energy: -599.317 where: short stacking energy: -270.881 Base-Backbone interact. energy: -1.398 local terms energy: -329.527999 where: bonds (distance) C4'-P energy: -63.696 bonds (distance) P-C4' energy: -69.215 flat angles C4'-P-C4' energy: -70.072 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -84.525 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: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -892.728960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.728960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.687213 (E_RNA) where: Base-Base interactions energy: -582.006 where: short stacking energy: -267.613 Base-Backbone interact. energy: -0.610 local terms energy: -311.071213 where: bonds (distance) C4'-P energy: -58.678 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -66.094 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -83.949 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: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -792.234921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.234921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.750278 (E_RNA) where: Base-Base interactions energy: -501.694 where: short stacking energy: -235.030 Base-Backbone interact. energy: -0.411 local terms energy: -290.645596 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -65.689 flat angles C4'-P-C4' energy: -64.879 flat angles P-C4'-P energy: -38.617 tors. eta vs tors. theta energy: -65.336 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: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -692.448634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.448634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.595094 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -178.496 Base-Backbone interact. energy: -1.003 local terms energy: -279.422422 where: bonds (distance) C4'-P energy: -56.521 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -693.983339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.983339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.172800 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -187.722 Base-Backbone interact. energy: -0.820 local terms energy: -267.922630 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -558.783882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.553577 (E_RNA) where: Base-Base interactions energy: -351.188 where: short stacking energy: -178.056 Base-Backbone interact. energy: 5.028 local terms energy: -213.392884 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -606.249071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.830351 (E_RNA) where: Base-Base interactions energy: -369.425 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.129 local terms energy: -238.276629 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -39.688 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: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -591.577924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.577924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.562414 (E_RNA) where: Base-Base interactions energy: -367.347 where: short stacking energy: -188.926 Base-Backbone interact. energy: 0.919 local terms energy: -228.134091 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -978.595332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.595332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.826834 (E_RNA) where: Base-Base interactions energy: -646.509 where: short stacking energy: -301.834 Base-Backbone interact. energy: 1.499 local terms energy: -333.817073 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -91.117 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -952.098404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.098404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.589196 (E_RNA) where: Base-Base interactions energy: -641.021 where: short stacking energy: -291.910 Base-Backbone interact. energy: 0.039 local terms energy: -311.607244 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -65.468 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -77.003 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -919.157656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.157656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.270274 (E_RNA) where: Base-Base interactions energy: -597.816 where: short stacking energy: -283.629 Base-Backbone interact. energy: -0.862 local terms energy: -320.592624 where: bonds (distance) C4'-P energy: -56.383 bonds (distance) P-C4' energy: -70.743 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -85.669 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -909.250327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.250327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.939379 (E_RNA) where: Base-Base interactions energy: -588.467 where: short stacking energy: -278.823 Base-Backbone interact. energy: -1.089 local terms energy: -320.383488 where: bonds (distance) C4'-P energy: -61.840 bonds (distance) P-C4' energy: -59.407 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -85.449 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -820.795584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.795584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.084160 (E_RNA) where: Base-Base interactions energy: -539.391 where: short stacking energy: -259.707 Base-Backbone interact. energy: -0.851 local terms energy: -280.841643 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -66.849 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -701.853419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.853419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.145584 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -209.988 Base-Backbone interact. energy: -0.768 local terms energy: -274.712451 where: bonds (distance) C4'-P energy: -55.534 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -660.830746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.830746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.837454 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -192.511 Base-Backbone interact. energy: -0.972 local terms energy: -252.363023 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -54.798 flat angles C4'-P-C4' energy: -55.098 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -643.929743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.929743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.119796 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -182.421 Base-Backbone interact. energy: 1.044 local terms energy: -243.501436 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -577.483073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.774643 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -174.690 Base-Backbone interact. energy: 0.079 local terms energy: -216.697244 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -557.626334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.626334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340984 (E_RNA) where: Base-Base interactions energy: -336.622 where: short stacking energy: -145.492 Base-Backbone interact. energy: 0.045 local terms energy: -222.763193 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 1.715 (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: 180 Temperature: 0.900000 Total energy: -1009.953067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.953067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.088236 (E_RNA) where: Base-Base interactions energy: -669.937 where: short stacking energy: -305.163 Base-Backbone interact. energy: -1.470 local terms energy: -338.680653 where: bonds (distance) C4'-P energy: -65.057 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -48.642 tors. eta vs tors. theta energy: -81.300 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -965.254416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.254416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.430614 (E_RNA) where: Base-Base interactions energy: -628.648 where: short stacking energy: -292.708 Base-Backbone interact. energy: -1.518 local terms energy: -335.263798 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -67.982 flat angles P-C4'-P energy: -55.289 tors. eta vs tors. theta energy: -87.479 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -895.359531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.359531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.705975 (E_RNA) where: Base-Base interactions energy: -596.869 where: short stacking energy: -278.246 Base-Backbone interact. energy: -0.110 local terms energy: -298.726678 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -82.134 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -860.870442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.870442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.697293 (E_RNA) where: Base-Base interactions energy: -553.369 where: short stacking energy: -252.722 Base-Backbone interact. energy: -1.417 local terms energy: -306.911323 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -58.976 flat angles C4'-P-C4' energy: -67.934 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -80.927 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -802.866285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.866285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.474221 (E_RNA) where: Base-Base interactions energy: -489.075 where: short stacking energy: -226.492 Base-Backbone interact. energy: -0.387 local terms energy: -314.012322 where: bonds (distance) C4'-P energy: -63.340 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -48.215 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -711.684521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.684521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.461301 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -218.784 Base-Backbone interact. energy: -0.371 local terms energy: -276.937657 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -56.417 flat angles C4'-P-C4' energy: -57.905 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -673.573042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.573042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.928651 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -189.404 Base-Backbone interact. energy: -0.386 local terms energy: -252.029127 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -59.182 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -662.032996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.032996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.214498 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -191.579 Base-Backbone interact. energy: 0.001 local terms energy: -250.629902 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -592.300305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842025 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.621 local terms energy: -217.262365 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -574.475792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781573 (E_RNA) where: Base-Base interactions energy: -340.776 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.154 local terms energy: -233.850954 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -55.555 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -994.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.934487 (E_RNA) where: Base-Base interactions energy: -658.302 where: short stacking energy: -309.163 Base-Backbone interact. energy: 0.152 local terms energy: -336.785091 where: bonds (distance) C4'-P energy: -65.907 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -74.475 flat angles P-C4'-P energy: -48.872 tors. eta vs tors. theta energy: -87.294 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -965.436968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.436968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.049586 (E_RNA) where: Base-Base interactions energy: -642.884 where: short stacking energy: -301.690 Base-Backbone interact. energy: -0.870 local terms energy: -322.295752 where: bonds (distance) C4'-P energy: -64.632 bonds (distance) P-C4' energy: -56.110 flat angles C4'-P-C4' energy: -71.908 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -90.927 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -930.040434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.040434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.364717 (E_RNA) where: Base-Base interactions energy: -593.353 where: short stacking energy: -280.270 Base-Backbone interact. energy: -0.025 local terms energy: -336.987081 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -75.475 flat angles P-C4'-P energy: -53.159 tors. eta vs tors. theta energy: -87.633 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -811.601756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.601756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.247293 (E_RNA) where: Base-Base interactions energy: -520.194 where: short stacking energy: -239.391 Base-Backbone interact. energy: -1.135 local terms energy: -290.917804 where: bonds (distance) C4'-P energy: -64.592 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -745.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.791247 (E_RNA) where: Base-Base interactions energy: -467.207 where: short stacking energy: -233.647 Base-Backbone interact. energy: 1.075 local terms energy: -279.659626 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -63.357 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -705.684144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.684144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.123859 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -221.282 Base-Backbone interact. energy: -1.004 local terms energy: -263.731354 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -60.818 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -650.470249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.470249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.722148 (E_RNA) where: Base-Base interactions energy: -406.397 where: short stacking energy: -188.815 Base-Backbone interact. energy: -0.436 local terms energy: -243.889053 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -46.379 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -634.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.349730 (E_RNA) where: Base-Base interactions energy: -367.179 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.602 local terms energy: -266.568224 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -63.556 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -42.677 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -620.398743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.398743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.684174 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -180.167 Base-Backbone interact. energy: -1.708 local terms energy: -215.111668 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -551.254586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481854 (E_RNA) where: Base-Base interactions energy: -344.198 where: short stacking energy: -159.746 Base-Backbone interact. energy: 0.325 local terms energy: -207.608751 where: bonds (distance) C4'-P energy: -52.486 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -979.936817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.936817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.078576 (E_RNA) where: Base-Base interactions energy: -645.424 where: short stacking energy: -290.979 Base-Backbone interact. energy: -1.580 local terms energy: -333.075049 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -53.481 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -976.142726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.142726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.242412 (E_RNA) where: Base-Base interactions energy: -644.674 where: short stacking energy: -272.649 Base-Backbone interact. energy: 0.018 local terms energy: -331.586525 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -64.289 flat angles C4'-P-C4' energy: -74.072 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -921.265275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.265275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.786175 (E_RNA) where: Base-Base interactions energy: -618.752 where: short stacking energy: -289.077 Base-Backbone interact. energy: -2.060 local terms energy: -300.974275 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -88.488 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -833.018923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.018923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.416657 (E_RNA) where: Base-Base interactions energy: -533.793 where: short stacking energy: -264.411 Base-Backbone interact. energy: -0.019 local terms energy: -299.604144 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -38.100 tors. eta vs tors. theta energy: -75.809 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -748.463552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.463552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.905334 (E_RNA) where: Base-Base interactions energy: -469.078 where: short stacking energy: -226.788 Base-Backbone interact. energy: -1.132 local terms energy: -278.695695 where: bonds (distance) C4'-P energy: -49.528 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -65.660 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -733.882515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.882515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.532589 (E_RNA) where: Base-Base interactions energy: -447.591 where: short stacking energy: -231.590 Base-Backbone interact. energy: -0.077 local terms energy: -286.864806 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -61.044 flat angles C4'-P-C4' energy: -68.261 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -64.564 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: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -645.675501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.675501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.152562 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -172.130 Base-Backbone interact. energy: 0.499 local terms energy: -260.062562 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -67.025 flat angles C4'-P-C4' energy: -62.357 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -623.036439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.036439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.567752 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.475 local terms energy: -239.963491 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -63.912 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -34.062 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -590.897262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.732571 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.490 local terms energy: -241.155623 where: bonds (distance) C4'-P energy: -53.184 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -41.397 tors. eta vs tors. theta energy: -38.578 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -556.619686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.619686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943254 (E_RNA) where: Base-Base interactions energy: -371.191 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.728 local terms energy: -186.023900 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -991.684905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.684905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.070108 (E_RNA) where: Base-Base interactions energy: -650.257 where: short stacking energy: -300.601 Base-Backbone interact. energy: 0.323 local terms energy: -342.136700 where: bonds (distance) C4'-P energy: -66.092 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -52.321 tors. eta vs tors. theta energy: -87.147 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -979.260730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.260730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.363318 (E_RNA) where: Base-Base interactions energy: -647.780 where: short stacking energy: -302.667 Base-Backbone interact. energy: -1.216 local terms energy: -330.367476 where: bonds (distance) C4'-P energy: -48.041 bonds (distance) P-C4' energy: -64.717 flat angles C4'-P-C4' energy: -73.059 flat angles P-C4'-P energy: -50.312 tors. eta vs tors. theta energy: -94.240 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -951.618466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.618466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.943113 (E_RNA) where: Base-Base interactions energy: -657.409 where: short stacking energy: -286.924 Base-Backbone interact. energy: -1.246 local terms energy: -293.288884 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -64.719 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -75.948 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -798.855835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.855835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.386349 (E_RNA) where: Base-Base interactions energy: -515.800 where: short stacking energy: -229.256 Base-Backbone interact. energy: 2.017 local terms energy: -285.603884 where: bonds (distance) C4'-P energy: -58.636 bonds (distance) P-C4' energy: -59.134 flat angles C4'-P-C4' energy: -62.400 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -65.439 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: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -787.143064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.143064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.431717 (E_RNA) where: Base-Base interactions energy: -529.301 where: short stacking energy: -238.342 Base-Backbone interact. energy: -2.010 local terms energy: -256.119969 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -675.785147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.785147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.115464 (E_RNA) where: Base-Base interactions energy: -424.214 where: short stacking energy: -205.409 Base-Backbone interact. energy: 2.050 local terms energy: -253.950717 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -57.571 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -668.082512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.082512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.290105 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -196.985 Base-Backbone interact. energy: -2.140 local terms energy: -241.012724 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -616.749371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.749371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.029884 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -198.617 Base-Backbone interact. energy: -0.492 local terms energy: -228.157966 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -595.253221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834165 (E_RNA) where: Base-Base interactions energy: -375.220 where: short stacking energy: -171.331 Base-Backbone interact. energy: 1.527 local terms energy: -222.141538 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -33.595 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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -571.879993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161419 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -138.752 Base-Backbone interact. energy: 2.113 local terms energy: -219.038996 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -58.292 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1022.885164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.885164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.413388 (E_RNA) where: Base-Base interactions energy: -687.145 where: short stacking energy: -313.997 Base-Backbone interact. energy: -0.560 local terms energy: -335.708753 where: bonds (distance) C4'-P energy: -63.897 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -70.616 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -93.848 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -968.440999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.440999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.615262 (E_RNA) where: Base-Base interactions energy: -648.211 where: short stacking energy: -303.825 Base-Backbone interact. energy: -2.002 local terms energy: -318.401908 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -86.323 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -944.377574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.377574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.259681 (E_RNA) where: Base-Base interactions energy: -633.311 where: short stacking energy: -282.404 Base-Backbone interact. energy: -0.672 local terms energy: -311.276112 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -61.930 flat angles C4'-P-C4' energy: -70.468 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -80.979 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: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -826.840252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.840252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.128410 (E_RNA) where: Base-Base interactions energy: -547.172 where: short stacking energy: -245.309 Base-Backbone interact. energy: 1.732 local terms energy: -281.688589 where: bonds (distance) C4'-P energy: -52.552 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -799.811427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.811427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.012443 (E_RNA) where: Base-Base interactions energy: -503.341 where: short stacking energy: -232.457 Base-Backbone interact. energy: 0.921 local terms energy: -297.593038 where: bonds (distance) C4'-P energy: -53.564 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -46.888 tors. eta vs tors. theta energy: -68.259 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -710.924787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.924787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.307935 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -208.663 Base-Backbone interact. energy: -1.443 local terms energy: -272.610670 where: bonds (distance) C4'-P energy: -62.450 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -59.921 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -48.611 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -696.304483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.304483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.851410 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -206.100 Base-Backbone interact. energy: -2.317 local terms energy: -254.256185 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -62.033 flat angles C4'-P-C4' energy: -56.650 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -688.574360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.574360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.986307 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -201.609 Base-Backbone interact. energy: -2.041 local terms energy: -254.663787 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -618.958726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.958726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.434452 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -168.540 Base-Backbone interact. energy: -1.758 local terms energy: -241.399455 where: bonds (distance) C4'-P energy: -55.398 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -557.119879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.119879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.679528 (E_RNA) where: Base-Base interactions energy: -335.411 where: short stacking energy: -146.085 Base-Backbone interact. energy: 0.015 local terms energy: -222.282902 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -24.852 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1005.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.174475 (E_RNA) where: Base-Base interactions energy: -664.533 where: short stacking energy: -310.965 Base-Backbone interact. energy: -1.895 local terms energy: -338.746393 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -69.070 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -93.132 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -957.641729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.641729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.856030 (E_RNA) where: Base-Base interactions energy: -636.589 where: short stacking energy: -272.721 Base-Backbone interact. energy: -0.522 local terms energy: -320.745109 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -47.314 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -949.724598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.724598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.864598 (E_RNA) where: Base-Base interactions energy: -621.379 where: short stacking energy: -291.165 Base-Backbone interact. energy: -0.868 local terms energy: -327.617567 where: bonds (distance) C4'-P energy: -55.537 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -71.214 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -88.411 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -811.894916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.894916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.262369 (E_RNA) where: Base-Base interactions energy: -525.252 where: short stacking energy: -265.159 Base-Backbone interact. energy: -1.207 local terms energy: -285.802947 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -73.258 flat angles P-C4'-P energy: -43.696 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -765.215878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.215878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.386850 (E_RNA) where: Base-Base interactions energy: -478.381 where: short stacking energy: -230.804 Base-Backbone interact. energy: -0.347 local terms energy: -286.658847 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -72.352 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -58.757 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -688.461822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.763139 (E_RNA) where: Base-Base interactions energy: -437.963 where: short stacking energy: -199.066 Base-Backbone interact. energy: 1.368 local terms energy: -252.168089 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -56.007 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -667.852962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.852962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.480897 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.591 local terms energy: -265.553112 where: bonds (distance) C4'-P energy: -58.412 bonds (distance) P-C4' energy: -58.838 flat angles C4'-P-C4' energy: -61.150 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -651.431009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.431009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.236100 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -178.777 Base-Backbone interact. energy: -1.704 local terms energy: -244.618034 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -40.437 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -613.486777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.486777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.130754 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -181.610 Base-Backbone interact. energy: -1.393 local terms energy: -232.884562 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -33.149 tors. eta vs tors. theta energy: -44.174 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -539.873844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.767887 (E_RNA) where: Base-Base interactions energy: -345.146 where: short stacking energy: -170.560 Base-Backbone interact. energy: -0.534 local terms energy: -195.088124 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -56.181 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -999.288692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.288692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.453275 (E_RNA) where: Base-Base interactions energy: -663.140 where: short stacking energy: -294.155 Base-Backbone interact. energy: -1.530 local terms energy: -334.783762 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -92.795 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -957.703525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.703525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.842217 (E_RNA) where: Base-Base interactions energy: -636.183 where: short stacking energy: -265.427 Base-Backbone interact. energy: 2.680 local terms energy: -324.339738 where: bonds (distance) C4'-P energy: -65.552 bonds (distance) P-C4' energy: -58.869 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -46.336 tors. eta vs tors. theta energy: -79.697 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -916.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.932914 (E_RNA) where: Base-Base interactions energy: -597.178 where: short stacking energy: -285.803 Base-Backbone interact. energy: -0.232 local terms energy: -319.522646 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -72.861 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -84.969 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -831.115740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.115740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.282994 (E_RNA) where: Base-Base interactions energy: -514.331 where: short stacking energy: -238.467 Base-Backbone interact. energy: -2.184 local terms energy: -314.767136 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -66.989 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -777.514472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.514472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.223984 (E_RNA) where: Base-Base interactions energy: -490.708 where: short stacking energy: -242.068 Base-Backbone interact. energy: -1.016 local terms energy: -286.499171 where: bonds (distance) C4'-P energy: -56.014 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -45.502 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -657.345175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.345175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.496450 (E_RNA) where: Base-Base interactions energy: -407.594 where: short stacking energy: -189.784 Base-Backbone interact. energy: -1.466 local terms energy: -248.436526 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -662.472803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.472803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.628105 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -195.765 Base-Backbone interact. energy: -0.869 local terms energy: -236.401984 where: bonds (distance) C4'-P energy: -53.125 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -621.737660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.737660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.370424 (E_RNA) where: Base-Base interactions energy: -400.438 where: short stacking energy: -167.966 Base-Backbone interact. energy: -1.662 local terms energy: -220.270085 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -599.031145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130872 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -178.951 Base-Backbone interact. energy: 0.198 local terms energy: -219.086139 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -568.870095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270518 (E_RNA) where: Base-Base interactions energy: -359.721 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.907 local terms energy: -209.642164 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -25.624 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -986.187044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.187044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.506023 (E_RNA) where: Base-Base interactions energy: -654.874 where: short stacking energy: -296.538 Base-Backbone interact. energy: -0.713 local terms energy: -330.919714 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -57.701 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -949.954868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.954868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.223994 (E_RNA) where: Base-Base interactions energy: -613.314 where: short stacking energy: -266.679 Base-Backbone interact. energy: -1.235 local terms energy: -335.674924 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -62.994 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -52.493 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -939.816464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.816464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.289733 (E_RNA) where: Base-Base interactions energy: -623.567 where: short stacking energy: -304.631 Base-Backbone interact. energy: 0.523 local terms energy: -317.245302 where: bonds (distance) C4'-P energy: -66.305 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -61.419 flat angles P-C4'-P energy: -45.322 tors. eta vs tors. theta energy: -86.913 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -831.558703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.558703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.266190 (E_RNA) where: Base-Base interactions energy: -540.052 where: short stacking energy: -263.381 Base-Backbone interact. energy: -3.269 local terms energy: -288.945299 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -71.260 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -766.033070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.033070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.724832 (E_RNA) where: Base-Base interactions energy: -490.028 where: short stacking energy: -232.020 Base-Backbone interact. energy: -0.743 local terms energy: -275.953636 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -56.616 flat angles P-C4'-P energy: -50.794 tors. eta vs tors. theta energy: -66.235 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: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -682.692608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.692608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.136205 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -209.409 Base-Backbone interact. energy: -1.030 local terms energy: -254.227837 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -646.425869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.425869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.988281 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -204.766 Base-Backbone interact. energy: -0.970 local terms energy: -236.119843 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -62.138 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -612.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.016598 (E_RNA) where: Base-Base interactions energy: -382.590 where: short stacking energy: -157.333 Base-Backbone interact. energy: -1.064 local terms energy: -230.362485 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -59.135 flat angles C4'-P-C4' energy: -50.812 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -30.651 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -588.990908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232206 (E_RNA) where: Base-Base interactions energy: -374.157 where: short stacking energy: -164.551 Base-Backbone interact. energy: 0.426 local terms energy: -215.501127 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -49.808 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -574.085891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.085891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973008 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -172.396 Base-Backbone interact. energy: 3.884 local terms energy: -226.557266 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -53.063 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -39.477 tors. eta vs tors. theta energy: -41.707 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: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -984.806209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.806209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.872564 (E_RNA) where: Base-Base interactions energy: -666.853 where: short stacking energy: -288.345 Base-Backbone interact. energy: -0.571 local terms energy: -318.448803 where: bonds (distance) C4'-P energy: -70.439 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -84.203 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -945.494278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.494278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.822392 (E_RNA) where: Base-Base interactions energy: -628.530 where: short stacking energy: -286.501 Base-Backbone interact. energy: -1.586 local terms energy: -315.705655 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -55.335 flat angles C4'-P-C4' energy: -69.080 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -81.333 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -917.059854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.059854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.120191 (E_RNA) where: Base-Base interactions energy: -617.809 where: short stacking energy: -281.331 Base-Backbone interact. energy: -0.785 local terms energy: -298.526007 where: bonds (distance) C4'-P energy: -59.175 bonds (distance) P-C4' energy: -57.015 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -42.192 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -837.308951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.308951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.885608 (E_RNA) where: Base-Base interactions energy: -551.735 where: short stacking energy: -275.854 Base-Backbone interact. energy: 3.207 local terms energy: -289.357241 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -62.141 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -72.553 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -790.150177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.150177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.236832 (E_RNA) where: Base-Base interactions energy: -508.835 where: short stacking energy: -223.509 Base-Backbone interact. energy: -1.571 local terms energy: -280.830431 where: bonds (distance) C4'-P energy: -62.791 bonds (distance) P-C4' energy: -62.790 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -697.705774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.705774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.951920 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -219.749 Base-Backbone interact. energy: -0.425 local terms energy: -265.354747 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -63.548 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -689.211819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.211819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.348006 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -230.327 Base-Backbone interact. energy: 0.436 local terms energy: -240.421360 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -52.376 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -59.334 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: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -604.608898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367806 (E_RNA) where: Base-Base interactions energy: -391.622 where: short stacking energy: -189.297 Base-Backbone interact. energy: 6.119 local terms energy: -219.865130 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -52.721 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -630.903160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.903160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.103088 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -188.219 Base-Backbone interact. energy: -0.237 local terms energy: -232.063298 where: bonds (distance) C4'-P energy: -49.156 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -583.729265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.807800 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -149.206 Base-Backbone interact. energy: -2.348 local terms energy: -207.787147 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -977.053749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.053749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.334195 (E_RNA) where: Base-Base interactions energy: -636.645 where: short stacking energy: -296.432 Base-Backbone interact. energy: -1.677 local terms energy: -339.012545 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -74.399 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -86.972 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -967.762190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.762190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.371460 (E_RNA) where: Base-Base interactions energy: -648.054 where: short stacking energy: -296.051 Base-Backbone interact. energy: -1.132 local terms energy: -319.184754 where: bonds (distance) C4'-P energy: -53.691 bonds (distance) P-C4' energy: -68.904 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -88.046 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -938.436891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.436891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.773756 (E_RNA) where: Base-Base interactions energy: -617.571 where: short stacking energy: -292.186 Base-Backbone interact. energy: -0.770 local terms energy: -320.432644 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -69.810 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -85.823 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -868.880114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.880114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.283851 (E_RNA) where: Base-Base interactions energy: -566.915 where: short stacking energy: -259.052 Base-Backbone interact. energy: -0.716 local terms energy: -301.652407 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -67.641 flat angles C4'-P-C4' energy: -67.335 flat angles P-C4'-P energy: -40.939 tors. eta vs tors. theta energy: -70.377 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -790.207869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.207869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.546182 (E_RNA) where: Base-Base interactions energy: -514.368 where: short stacking energy: -246.070 Base-Backbone interact. energy: -0.713 local terms energy: -275.464936 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -63.604 flat angles C4'-P-C4' energy: -58.235 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -726.281037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.281037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.797311 (E_RNA) where: Base-Base interactions energy: -450.515 where: short stacking energy: -227.751 Base-Backbone interact. energy: -2.061 local terms energy: -274.220494 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -62.078 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -676.120395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.120395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.935553 (E_RNA) where: Base-Base interactions energy: -432.283 where: short stacking energy: -216.716 Base-Backbone interact. energy: 3.482 local terms energy: -248.134832 where: bonds (distance) C4'-P energy: -65.447 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -53.432 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -624.366991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.366991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.534794 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.736 local terms energy: -235.522080 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -58.949 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -609.072542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.072542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489109 (E_RNA) where: Base-Base interactions energy: -380.468 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.207 local terms energy: -228.814234 where: bonds (distance) C4'-P energy: -55.454 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -602.007293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774510 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -173.209 Base-Backbone interact. energy: -1.438 local terms energy: -226.450363 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -967.256468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.256468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.714987 (E_RNA) where: Base-Base interactions energy: -629.929 where: short stacking energy: -309.156 Base-Backbone interact. energy: -0.313 local terms energy: -337.473101 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -74.647 flat angles P-C4'-P energy: -50.345 tors. eta vs tors. theta energy: -89.819 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -997.231026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.231026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.362605 (E_RNA) where: Base-Base interactions energy: -666.454 where: short stacking energy: -306.522 Base-Backbone interact. energy: 1.775 local terms energy: -332.684260 where: bonds (distance) C4'-P energy: -49.054 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -54.831 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -904.013216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.013216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.625342 (E_RNA) where: Base-Base interactions energy: -597.444 where: short stacking energy: -281.310 Base-Backbone interact. energy: -2.173 local terms energy: -305.008574 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -67.331 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -73.746 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: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -888.460953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.460953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.019970 (E_RNA) where: Base-Base interactions energy: -586.000 where: short stacking energy: -276.863 Base-Backbone interact. energy: 0.574 local terms energy: -304.594132 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -83.353 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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -764.939227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.939227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.052251 (E_RNA) where: Base-Base interactions energy: -488.042 where: short stacking energy: -231.777 Base-Backbone interact. energy: -1.715 local terms energy: -275.295765 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -61.488 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -721.734145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.734145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.143717 (E_RNA) where: Base-Base interactions energy: -449.028 where: short stacking energy: -218.522 Base-Backbone interact. energy: -0.185 local terms energy: -272.931119 where: bonds (distance) C4'-P energy: -53.168 bonds (distance) P-C4' energy: -53.571 flat angles C4'-P-C4' energy: -68.152 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -57.093 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -684.640303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.640303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.127631 (E_RNA) where: Base-Base interactions energy: -431.195 where: short stacking energy: -204.479 Base-Backbone interact. energy: -0.511 local terms energy: -253.421880 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -641.296302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.296302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.211542 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -191.422 Base-Backbone interact. energy: 5.069 local terms energy: -238.024500 where: bonds (distance) C4'-P energy: -63.712 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -39.686 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: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -624.284491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.284491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.639959 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.829 local terms energy: -246.456169 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -579.946198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.946198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.571515 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -167.583 Base-Backbone interact. energy: -2.125 local terms energy: -225.365857 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -63.993 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -35.323 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -983.878024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.878024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.085609 (E_RNA) where: Base-Base interactions energy: -643.406 where: short stacking energy: -298.029 Base-Backbone interact. energy: -0.467 local terms energy: -340.212338 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -69.803 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -87.473 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -949.150846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.150846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.225371 (E_RNA) where: Base-Base interactions energy: -615.967 where: short stacking energy: -279.865 Base-Backbone interact. energy: -0.624 local terms energy: -332.634226 where: bonds (distance) C4'-P energy: -64.410 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -76.091 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -86.088 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -882.587933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.587933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.774494 (E_RNA) where: Base-Base interactions energy: -572.649 where: short stacking energy: -238.878 Base-Backbone interact. energy: -2.180 local terms energy: -307.944935 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -72.860 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -65.678 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -877.899945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.899945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.380662 (E_RNA) where: Base-Base interactions energy: -577.755 where: short stacking energy: -270.366 Base-Backbone interact. energy: 0.913 local terms energy: -301.537831 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -61.560 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -79.275 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -765.513131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.513131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.024537 (E_RNA) where: Base-Base interactions energy: -487.652 where: short stacking energy: -237.225 Base-Backbone interact. energy: -0.783 local terms energy: -277.589462 where: bonds (distance) C4'-P energy: -58.228 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -60.185 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: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -720.377987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.377987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.815266 (E_RNA) where: Base-Base interactions energy: -457.242 where: short stacking energy: -208.789 Base-Backbone interact. energy: -1.276 local terms energy: -262.297086 where: bonds (distance) C4'-P energy: -54.567 bonds (distance) P-C4' energy: -56.051 flat angles C4'-P-C4' energy: -58.689 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -717.549870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.549870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.980272 (E_RNA) where: Base-Base interactions energy: -446.810 where: short stacking energy: -220.099 Base-Backbone interact. energy: -0.321 local terms energy: -270.848793 where: bonds (distance) C4'-P energy: -56.924 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -59.020 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: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -636.268943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.268943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.114838 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -184.790 Base-Backbone interact. energy: -1.206 local terms energy: -244.526552 where: bonds (distance) C4'-P energy: -52.297 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -58.249 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -607.735049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.055251 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -162.793 Base-Backbone interact. energy: 0.300 local terms energy: -244.654650 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -66.186 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -546.858275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.858275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.497635 (E_RNA) where: Base-Base interactions energy: -334.196 where: short stacking energy: -153.315 Base-Backbone interact. energy: -1.474 local terms energy: -211.827189 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -985.731840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.731840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.991057 (E_RNA) where: Base-Base interactions energy: -657.538 where: short stacking energy: -308.785 Base-Backbone interact. energy: -0.040 local terms energy: -328.412553 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -88.589 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -971.167325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.167325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.032629 (E_RNA) where: Base-Base interactions energy: -622.302 where: short stacking energy: -272.268 Base-Backbone interact. energy: -1.960 local terms energy: -347.770933 where: bonds (distance) C4'-P energy: -60.584 bonds (distance) P-C4' energy: -65.842 flat angles C4'-P-C4' energy: -77.400 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -89.626 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: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -915.330710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.330710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.609727 (E_RNA) where: Base-Base interactions energy: -594.821 where: short stacking energy: -274.202 Base-Backbone interact. energy: 0.021 local terms energy: -320.810314 where: bonds (distance) C4'-P energy: -62.525 bonds (distance) P-C4' energy: -60.569 flat angles C4'-P-C4' energy: -71.495 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -871.865209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.865209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.045154 (E_RNA) where: Base-Base interactions energy: -568.971 where: short stacking energy: -261.494 Base-Backbone interact. energy: -0.479 local terms energy: -302.594775 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -55.802 flat angles C4'-P-C4' energy: -68.888 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -82.032 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -759.879060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.879060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.645272 (E_RNA) where: Base-Base interactions energy: -489.923 where: short stacking energy: -228.042 Base-Backbone interact. energy: -1.381 local terms energy: -269.340718 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -50.204 tors. eta vs tors. theta energy: -65.322 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -725.353522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.353522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.001545 (E_RNA) where: Base-Base interactions energy: -456.667 where: short stacking energy: -207.646 Base-Backbone interact. energy: 0.452 local terms energy: -269.786162 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -57.377 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -44.629 tors. eta vs tors. theta energy: -45.549 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -718.721351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.721351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.388737 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -216.980 Base-Backbone interact. energy: -1.523 local terms energy: -270.126251 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -60.365 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -56.496 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -667.151306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.151306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.365459 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -198.409 Base-Backbone interact. energy: 0.413 local terms energy: -234.727038 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -46.754 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -603.168398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.910864 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -161.118 Base-Backbone interact. energy: 0.390 local terms energy: -212.682986 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -566.703806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.703806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.136733 (E_RNA) where: Base-Base interactions energy: -328.034 where: short stacking energy: -138.810 Base-Backbone interact. energy: -1.511 local terms energy: -237.591009 where: bonds (distance) C4'-P energy: -67.286 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -986.802843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.802843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.120361 (E_RNA) where: Base-Base interactions energy: -648.617 where: short stacking energy: -287.033 Base-Backbone interact. energy: -0.803 local terms energy: -337.699950 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -70.417 flat angles C4'-P-C4' energy: -74.105 flat angles P-C4'-P energy: -45.777 tors. eta vs tors. theta energy: -81.391 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -984.691167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.691167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.310177 (E_RNA) where: Base-Base interactions energy: -644.367 where: short stacking energy: -310.362 Base-Backbone interact. energy: -0.860 local terms energy: -340.082621 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -51.572 tors. eta vs tors. theta energy: -94.265 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -914.018121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.191382 (E_RNA) where: Base-Base interactions energy: -604.459 where: short stacking energy: -278.323 Base-Backbone interact. energy: -0.440 local terms energy: -309.292290 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -71.965 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -80.163 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -860.706962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.706962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.818024 (E_RNA) where: Base-Base interactions energy: -585.019 where: short stacking energy: -282.468 Base-Backbone interact. energy: -0.560 local terms energy: -275.238596 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -68.366 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -785.404823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.404823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.508046 (E_RNA) where: Base-Base interactions energy: -480.156 where: short stacking energy: -240.049 Base-Backbone interact. energy: -2.105 local terms energy: -303.246603 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -748.677449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.677449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.047092 (E_RNA) where: Base-Base interactions energy: -483.105 where: short stacking energy: -240.047 Base-Backbone interact. energy: -0.069 local terms energy: -265.873356 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -59.316 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -68.789 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -704.208036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.208036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.597749 (E_RNA) where: Base-Base interactions energy: -459.154 where: short stacking energy: -208.852 Base-Backbone interact. energy: 0.750 local terms energy: -246.193608 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -52.364 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -49.114 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: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -648.894125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.894125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.398926 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -193.463 Base-Backbone interact. energy: -1.321 local terms energy: -247.771371 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -612.702523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.702523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.508466 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -196.049 Base-Backbone interact. energy: -0.121 local terms energy: -217.376030 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -52.617 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -562.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.393250 (E_RNA) where: Base-Base interactions energy: -356.105 where: short stacking energy: -167.034 Base-Backbone interact. energy: -1.454 local terms energy: -205.834285 where: bonds (distance) C4'-P energy: -50.513 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -30.424 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: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -999.919269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.919269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.413290 (E_RNA) where: Base-Base interactions energy: -676.252 where: short stacking energy: -302.844 Base-Backbone interact. energy: -1.532 local terms energy: -322.628970 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -71.325 flat angles C4'-P-C4' energy: -70.530 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -87.373 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -961.859750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.859750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.146699 (E_RNA) where: Base-Base interactions energy: -631.975 where: short stacking energy: -296.924 Base-Backbone interact. energy: -1.586 local terms energy: -328.585614 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -92.487 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -916.840733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.840733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.930237 (E_RNA) where: Base-Base interactions energy: -601.739 where: short stacking energy: -274.410 Base-Backbone interact. energy: -2.406 local terms energy: -312.785156 where: bonds (distance) C4'-P energy: -68.580 bonds (distance) P-C4' energy: -60.925 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -80.445 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -862.414812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.414812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.721684 (E_RNA) where: Base-Base interactions energy: -568.953 where: short stacking energy: -273.646 Base-Backbone interact. energy: -1.128 local terms energy: -292.640802 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -75.353 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -769.456955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.456955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.672124 (E_RNA) where: Base-Base interactions energy: -483.146 where: short stacking energy: -229.309 Base-Backbone interact. energy: -1.147 local terms energy: -285.379672 where: bonds (distance) C4'-P energy: -59.196 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -58.535 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -729.249982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.249982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.439224 (E_RNA) where: Base-Base interactions energy: -468.760 where: short stacking energy: -219.550 Base-Backbone interact. energy: 1.325 local terms energy: -262.004670 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -39.659 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -700.939492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.939492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.153195 (E_RNA) where: Base-Base interactions energy: -433.092 where: short stacking energy: -215.996 Base-Backbone interact. energy: -1.583 local terms energy: -266.478011 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -67.894 flat angles C4'-P-C4' energy: -62.890 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -637.766777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.766777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.711216 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -187.515 Base-Backbone interact. energy: 0.059 local terms energy: -246.276402 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -44.498 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: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -622.590861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.590861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.006649 (E_RNA) where: Base-Base interactions energy: -399.624 where: short stacking energy: -186.878 Base-Backbone interact. energy: -1.227 local terms energy: -222.155844 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -583.317170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.317170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626200 (E_RNA) where: Base-Base interactions energy: -364.118 where: short stacking energy: -152.703 Base-Backbone interact. energy: 0.005 local terms energy: -219.513442 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -49.444 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1015.712036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.712036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.190804 (E_RNA) where: Base-Base interactions energy: -673.475 where: short stacking energy: -295.708 Base-Backbone interact. energy: -1.833 local terms energy: -340.882033 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -71.297 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -88.867 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -972.736868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.736868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.045936 (E_RNA) where: Base-Base interactions energy: -642.986 where: short stacking energy: -303.995 Base-Backbone interact. energy: -1.137 local terms energy: -328.923221 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -72.320 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -92.979 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -906.400471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.400471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.713307 (E_RNA) where: Base-Base interactions energy: -599.741 where: short stacking energy: -272.663 Base-Backbone interact. energy: -1.718 local terms energy: -305.254175 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -64.255 flat angles C4'-P-C4' energy: -77.137 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -884.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.378447 (E_RNA) where: Base-Base interactions energy: -563.405 where: short stacking energy: -267.582 Base-Backbone interact. energy: -1.480 local terms energy: -319.492578 where: bonds (distance) C4'-P energy: -56.045 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -49.639 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -767.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.779409 (E_RNA) where: Base-Base interactions energy: -512.982 where: short stacking energy: -249.158 Base-Backbone interact. energy: -1.614 local terms energy: -253.183155 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -727.915098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.915098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.006454 (E_RNA) where: Base-Base interactions energy: -461.124 where: short stacking energy: -216.718 Base-Backbone interact. energy: 0.459 local terms energy: -267.342175 where: bonds (distance) C4'-P energy: -50.755 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -67.908 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -697.490517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.490517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.926656 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -214.905 Base-Backbone interact. energy: -2.190 local terms energy: -260.197241 where: bonds (distance) C4'-P energy: -60.411 bonds (distance) P-C4' energy: -52.069 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -626.090522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.090522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.000313 (E_RNA) where: Base-Base interactions energy: -403.697 where: short stacking energy: -182.160 Base-Backbone interact. energy: -0.903 local terms energy: -222.400501 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -34.248 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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -617.820699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.820699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.038455 (E_RNA) where: Base-Base interactions energy: -360.177 where: short stacking energy: -159.081 Base-Backbone interact. energy: -1.031 local terms energy: -256.829992 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -551.259291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.259291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097583 (E_RNA) where: Base-Base interactions energy: -347.180 where: short stacking energy: -165.744 Base-Backbone interact. energy: 1.375 local terms energy: -206.292555 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1035.639047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.639047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.938757 (E_RNA) where: Base-Base interactions energy: -702.458 where: short stacking energy: -317.288 Base-Backbone interact. energy: -1.080 local terms energy: -332.400282 where: bonds (distance) C4'-P energy: -64.781 bonds (distance) P-C4' energy: -64.400 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -91.278 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -956.991517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.991517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.761644 (E_RNA) where: Base-Base interactions energy: -636.846 where: short stacking energy: -283.002 Base-Backbone interact. energy: -1.249 local terms energy: -319.666352 where: bonds (distance) C4'-P energy: -61.092 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -81.562 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -913.803674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.803674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.970997 (E_RNA) where: Base-Base interactions energy: -597.168 where: short stacking energy: -278.867 Base-Backbone interact. energy: 0.710 local terms energy: -317.513287 where: bonds (distance) C4'-P energy: -60.691 bonds (distance) P-C4' energy: -66.249 flat angles C4'-P-C4' energy: -69.579 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -80.703 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -878.647944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.647944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.411912 (E_RNA) where: Base-Base interactions energy: -569.122 where: short stacking energy: -251.891 Base-Backbone interact. energy: -3.392 local terms energy: -306.898500 where: bonds (distance) C4'-P energy: -58.144 bonds (distance) P-C4' energy: -64.493 flat angles C4'-P-C4' energy: -68.721 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -773.951709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.951709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.708638 (E_RNA) where: Base-Base interactions energy: -496.030 where: short stacking energy: -234.065 Base-Backbone interact. energy: -0.057 local terms energy: -278.620886 where: bonds (distance) C4'-P energy: -63.259 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -744.731332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.731332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.268338 (E_RNA) where: Base-Base interactions energy: -466.141 where: short stacking energy: -221.057 Base-Backbone interact. energy: -1.412 local terms energy: -277.714441 where: bonds (distance) C4'-P energy: -55.531 bonds (distance) P-C4' energy: -58.485 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -62.098 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: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -704.404587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.404587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.211695 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -201.439 Base-Backbone interact. energy: 1.531 local terms energy: -261.494503 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -62.404 flat angles C4'-P-C4' energy: -64.033 flat angles P-C4'-P energy: -38.595 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -651.146617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.146617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.501607 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -188.748 Base-Backbone interact. energy: 3.101 local terms energy: -255.775924 where: bonds (distance) C4'-P energy: -57.661 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -60.231 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -577.132715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810085 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -157.729 Base-Backbone interact. energy: -1.207 local terms energy: -215.770057 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -62.701 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -606.451475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.906964 (E_RNA) where: Base-Base interactions energy: -368.506 where: short stacking energy: -169.741 Base-Backbone interact. energy: 0.839 local terms energy: -239.239878 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1039.942826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.942826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.093467 (E_RNA) where: Base-Base interactions energy: -701.236 where: short stacking energy: -321.926 Base-Backbone interact. energy: 1.392 local terms energy: -340.250207 where: bonds (distance) C4'-P energy: -63.660 bonds (distance) P-C4' energy: -67.244 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -93.493 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -939.859983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.859983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.005565 (E_RNA) where: Base-Base interactions energy: -614.194 where: short stacking energy: -293.090 Base-Backbone interact. energy: 3.603 local terms energy: -329.414353 where: bonds (distance) C4'-P energy: -66.180 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -88.944 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -950.436836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.436836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.594990 (E_RNA) where: Base-Base interactions energy: -631.104 where: short stacking energy: -302.024 Base-Backbone interact. energy: -2.953 local terms energy: -316.537859 where: bonds (distance) C4'-P energy: -61.351 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -89.817 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -860.750134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.750134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.859948 (E_RNA) where: Base-Base interactions energy: -556.148 where: short stacking energy: -253.019 Base-Backbone interact. energy: 0.060 local terms energy: -304.772445 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -752.905456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.905456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.348841 (E_RNA) where: Base-Base interactions energy: -482.226 where: short stacking energy: -248.822 Base-Backbone interact. energy: -1.450 local terms energy: -269.672737 where: bonds (distance) C4'-P energy: -56.392 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -48.796 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -765.339962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.624902 (E_RNA) where: Base-Base interactions energy: -475.069 where: short stacking energy: -232.185 Base-Backbone interact. energy: -0.592 local terms energy: -289.963812 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -67.677 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -74.263 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -701.770180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.770180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.774837 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -217.469 Base-Backbone interact. energy: 0.270 local terms energy: -263.669107 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -31.951 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -621.416629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.416629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.140674 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -183.487 Base-Backbone interact. energy: -1.546 local terms energy: -237.216526 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -37.599 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -602.799440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.799440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.323152 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -185.185 Base-Backbone interact. energy: -0.293 local terms energy: -223.084439 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -604.388518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.388518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.141666 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -155.094 Base-Backbone interact. energy: 1.767 local terms energy: -228.026159 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -53.544 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -43.885 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1019.117647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.117647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.379995 (E_RNA) where: Base-Base interactions energy: -690.956 where: short stacking energy: -319.066 Base-Backbone interact. energy: 0.903 local terms energy: -329.326995 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -62.960 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -91.103 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -930.198043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.198043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.714927 (E_RNA) where: Base-Base interactions energy: -600.003 where: short stacking energy: -259.095 Base-Backbone interact. energy: -0.192 local terms energy: -330.519531 where: bonds (distance) C4'-P energy: -74.060 bonds (distance) P-C4' energy: -63.706 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -55.554 tors. eta vs tors. theta energy: -76.991 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -938.878268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.878268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.117737 (E_RNA) where: Base-Base interactions energy: -605.928 where: short stacking energy: -285.915 Base-Backbone interact. energy: -2.511 local terms energy: -330.678798 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -67.872 flat angles C4'-P-C4' energy: -70.545 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -88.686 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -840.407867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.407867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.770858 (E_RNA) where: Base-Base interactions energy: -556.765 where: short stacking energy: -240.180 Base-Backbone interact. energy: -2.202 local terms energy: -281.803872 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -63.961 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -788.215568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.215568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.410447 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -232.600 Base-Backbone interact. energy: 0.577 local terms energy: -264.921611 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -730.698596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.792647 (E_RNA) where: Base-Base interactions energy: -452.414 where: short stacking energy: -220.132 Base-Backbone interact. energy: -1.432 local terms energy: -276.946273 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -676.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.639157 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -207.368 Base-Backbone interact. energy: -0.551 local terms energy: -239.607813 where: bonds (distance) C4'-P energy: -61.510 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -636.046413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.046413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.318698 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -164.580 Base-Backbone interact. energy: 3.888 local terms energy: -260.269120 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -618.817966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.817966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.045619 (E_RNA) where: Base-Base interactions energy: -367.279 where: short stacking energy: -177.517 Base-Backbone interact. energy: -1.406 local terms energy: -251.360254 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -44.902 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: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -580.449236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.449236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.796697 (E_RNA) where: Base-Base interactions energy: -376.710 where: short stacking energy: -157.317 Base-Backbone interact. energy: -2.648 local terms energy: -201.438238 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -52.866 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1013.908992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.908992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.252401 (E_RNA) where: Base-Base interactions energy: -668.203 where: short stacking energy: -301.983 Base-Backbone interact. energy: -0.484 local terms energy: -345.565960 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -944.434026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.434026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.544532 (E_RNA) where: Base-Base interactions energy: -599.962 where: short stacking energy: -280.170 Base-Backbone interact. energy: -0.634 local terms energy: -343.948673 where: bonds (distance) C4'-P energy: -65.345 bonds (distance) P-C4' energy: -68.710 flat angles C4'-P-C4' energy: -71.576 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -88.587 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -934.724015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.724015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.095338 (E_RNA) where: Base-Base interactions energy: -603.736 where: short stacking energy: -288.042 Base-Backbone interact. energy: -0.455 local terms energy: -330.904854 where: bonds (distance) C4'-P energy: -65.716 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -92.516 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -842.674329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.674329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.875876 (E_RNA) where: Base-Base interactions energy: -543.635 where: short stacking energy: -263.437 Base-Backbone interact. energy: 0.046 local terms energy: -299.287161 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -75.655 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -789.055087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.055087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.625750 (E_RNA) where: Base-Base interactions energy: -492.031 where: short stacking energy: -233.445 Base-Backbone interact. energy: -1.871 local terms energy: -295.724027 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -64.000 flat angles C4'-P-C4' energy: -72.278 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -63.232 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -776.714932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.714932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.830907 (E_RNA) where: Base-Base interactions energy: -482.151 where: short stacking energy: -225.185 Base-Backbone interact. energy: -0.849 local terms energy: -293.830979 where: bonds (distance) C4'-P energy: -63.726 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -717.843038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.843038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.180475 (E_RNA) where: Base-Base interactions energy: -468.678 where: short stacking energy: -227.943 Base-Backbone interact. energy: -0.592 local terms energy: -248.910949 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -666.218785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.218785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.886201 (E_RNA) where: Base-Base interactions energy: -414.193 where: short stacking energy: -196.775 Base-Backbone interact. energy: -1.095 local terms energy: -251.597805 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -62.090 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -606.437720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.437720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.981535 (E_RNA) where: Base-Base interactions energy: -375.530 where: short stacking energy: -167.222 Base-Backbone interact. energy: 2.692 local terms energy: -234.143831 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -559.291258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.291258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.675354 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.966 local terms energy: -211.477005 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -42.069 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1024.722033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.722033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.968476 (E_RNA) where: Base-Base interactions energy: -682.473 where: short stacking energy: -307.047 Base-Backbone interact. energy: -1.420 local terms energy: -341.076207 where: bonds (distance) C4'-P energy: -64.323 bonds (distance) P-C4' energy: -68.333 flat angles C4'-P-C4' energy: -74.091 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -87.672 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -965.770623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.770623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.200078 (E_RNA) where: Base-Base interactions energy: -636.290 where: short stacking energy: -299.760 Base-Backbone interact. energy: 0.493 local terms energy: -330.403214 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -68.256 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -95.461 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -928.250260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.250260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.421119 (E_RNA) where: Base-Base interactions energy: -580.995 where: short stacking energy: -274.978 Base-Backbone interact. energy: -1.273 local terms energy: -346.153543 where: bonds (distance) C4'-P energy: -64.258 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -73.229 flat angles P-C4'-P energy: -51.404 tors. eta vs tors. theta energy: -87.450 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -872.139202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.139202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.477563 (E_RNA) where: Base-Base interactions energy: -582.866 where: short stacking energy: -265.349 Base-Backbone interact. energy: 1.470 local terms energy: -291.081263 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -61.383 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -772.265791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.265791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.618587 (E_RNA) where: Base-Base interactions energy: -483.646 where: short stacking energy: -243.676 Base-Backbone interact. energy: -0.608 local terms energy: -288.364971 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -63.559 flat angles C4'-P-C4' energy: -61.194 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -730.609411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.609411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.968940 (E_RNA) where: Base-Base interactions energy: -465.134 where: short stacking energy: -236.678 Base-Backbone interact. energy: 2.478 local terms energy: -268.312614 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -52.937 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -670.958359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.958359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.550782 (E_RNA) where: Base-Base interactions energy: -413.569 where: short stacking energy: -193.557 Base-Backbone interact. energy: -1.282 local terms energy: -256.698887 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -62.094 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -45.519 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -669.008790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.008790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.299371 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -190.917 Base-Backbone interact. energy: 1.246 local terms energy: -247.345902 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -59.393 flat angles C4'-P-C4' energy: -66.251 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -630.481356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.481356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.042228 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -192.952 Base-Backbone interact. energy: -0.543 local terms energy: -225.214691 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -585.364976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.877657 (E_RNA) where: Base-Base interactions energy: -357.549 where: short stacking energy: -165.110 Base-Backbone interact. energy: 0.208 local terms energy: -228.536103 where: bonds (distance) C4'-P energy: -51.550 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -52.313 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1002.071162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.071162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.307630 (E_RNA) where: Base-Base interactions energy: -669.537 where: short stacking energy: -298.108 Base-Backbone interact. energy: -0.834 local terms energy: -331.936415 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -65.023 flat angles C4'-P-C4' energy: -71.987 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -94.827 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -956.636640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.636640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.936368 (E_RNA) where: Base-Base interactions energy: -640.428 where: short stacking energy: -310.828 Base-Backbone interact. energy: -1.110 local terms energy: -315.397865 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -67.523 flat angles P-C4'-P energy: -44.270 tors. eta vs tors. theta energy: -86.262 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -913.967501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.967501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.343033 (E_RNA) where: Base-Base interactions energy: -610.181 where: short stacking energy: -274.742 Base-Backbone interact. energy: -1.901 local terms energy: -302.260641 where: bonds (distance) C4'-P energy: -62.004 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -85.511 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -878.688164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.688164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.092237 (E_RNA) where: Base-Base interactions energy: -597.861 where: short stacking energy: -276.520 Base-Backbone interact. energy: -1.504 local terms energy: -279.727645 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -52.499 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -72.806 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -764.920508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.920508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.400443 (E_RNA) where: Base-Base interactions energy: -492.460 where: short stacking energy: -234.706 Base-Backbone interact. energy: 2.728 local terms energy: -275.667972 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -69.543 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -778.065609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.065609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.142909 (E_RNA) where: Base-Base interactions energy: -485.125 where: short stacking energy: -254.071 Base-Backbone interact. energy: 1.072 local terms energy: -294.090432 where: bonds (distance) C4'-P energy: -54.163 bonds (distance) P-C4' energy: -68.027 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -650.089153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.089153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.420702 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -164.774 Base-Backbone interact. energy: 1.806 local terms energy: -251.309034 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -59.900 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -654.700097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.700097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.071833 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -188.256 Base-Backbone interact. energy: -0.354 local terms energy: -235.300527 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -610.376174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.376174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.875016 (E_RNA) where: Base-Base interactions energy: -373.600 where: short stacking energy: -173.662 Base-Backbone interact. energy: -1.296 local terms energy: -237.978848 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -32.304 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: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -591.336515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.336515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.639903 (E_RNA) where: Base-Base interactions energy: -356.239 where: short stacking energy: -160.063 Base-Backbone interact. energy: 2.500 local terms energy: -237.901233 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1039.595024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.595024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.714638 (E_RNA) where: Base-Base interactions energy: -703.177 where: short stacking energy: -314.109 Base-Backbone interact. energy: -1.188 local terms energy: -335.349730 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -93.046 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -956.262579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.262579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.484183 (E_RNA) where: Base-Base interactions energy: -623.871 where: short stacking energy: -275.367 Base-Backbone interact. energy: -0.190 local terms energy: -332.423171 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -53.930 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -915.082099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.082099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.476115 (E_RNA) where: Base-Base interactions energy: -598.087 where: short stacking energy: -297.743 Base-Backbone interact. energy: -1.946 local terms energy: -315.442737 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -63.451 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -88.765 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -819.589717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.589717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.888328 (E_RNA) where: Base-Base interactions energy: -548.251 where: short stacking energy: -246.957 Base-Backbone interact. energy: -3.283 local terms energy: -268.354299 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -768.963041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.963041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.202264 (E_RNA) where: Base-Base interactions energy: -497.905 where: short stacking energy: -224.507 Base-Backbone interact. energy: -1.501 local terms energy: -269.797196 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -55.232 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -720.976580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.976580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.345256 (E_RNA) where: Base-Base interactions energy: -450.075 where: short stacking energy: -208.450 Base-Backbone interact. energy: -0.790 local terms energy: -270.480675 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -655.679837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.679837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.142493 (E_RNA) where: Base-Base interactions energy: -405.587 where: short stacking energy: -186.175 Base-Backbone interact. energy: -1.828 local terms energy: -248.727518 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -67.510 flat angles C4'-P-C4' energy: -56.875 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -646.040201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.040201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.505830 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -178.127 Base-Backbone interact. energy: -0.339 local terms energy: -253.793538 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -47.602 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -641.085220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.085220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.860030 (E_RNA) where: Base-Base interactions energy: -406.859 where: short stacking energy: -179.935 Base-Backbone interact. energy: -1.094 local terms energy: -233.907043 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -608.379038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.379038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048603 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -187.737 Base-Backbone interact. energy: 0.932 local terms energy: -216.476088 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -38.645 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1025.836424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.836424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.036565 (E_RNA) where: Base-Base interactions energy: -686.322 where: short stacking energy: -314.199 Base-Backbone interact. energy: -0.395 local terms energy: -339.319532 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -76.035 flat angles P-C4'-P energy: -48.504 tors. eta vs tors. theta energy: -92.531 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -967.251220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.251220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.769876 (E_RNA) where: Base-Base interactions energy: -621.066 where: short stacking energy: -312.819 Base-Backbone interact. energy: -1.028 local terms energy: -345.676348 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -71.301 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -92.996 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -923.831704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.211898 (E_RNA) where: Base-Base interactions energy: -606.931 where: short stacking energy: -275.709 Base-Backbone interact. energy: -0.925 local terms energy: -316.355976 where: bonds (distance) C4'-P energy: -60.906 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -87.372 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -816.783412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.783412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.142195 (E_RNA) where: Base-Base interactions energy: -511.599 where: short stacking energy: -252.815 Base-Backbone interact. energy: -1.746 local terms energy: -303.796439 where: bonds (distance) C4'-P energy: -57.574 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -67.524 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -765.836438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.836438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.396667 (E_RNA) where: Base-Base interactions energy: -491.004 where: short stacking energy: -246.187 Base-Backbone interact. energy: 1.385 local terms energy: -276.778251 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -65.368 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -60.125 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -723.225391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.225391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.333759 (E_RNA) where: Base-Base interactions energy: -444.740 where: short stacking energy: -197.857 Base-Backbone interact. energy: -0.582 local terms energy: -278.011562 where: bonds (distance) C4'-P energy: -58.680 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -43.144 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -664.314961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.314961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.842812 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -196.541 Base-Backbone interact. energy: 4.645 local terms energy: -250.019465 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -58.174 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -48.752 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -637.049152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.049152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.030205 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -183.797 Base-Backbone interact. energy: -0.378 local terms energy: -240.268980 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -644.221871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.221871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.019324 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -178.940 Base-Backbone interact. energy: -1.403 local terms energy: -226.474427 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -572.383366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.145622 (E_RNA) where: Base-Base interactions energy: -350.694 where: short stacking energy: -167.976 Base-Backbone interact. energy: 2.234 local terms energy: -224.685622 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1006.303384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.303384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.942330 (E_RNA) where: Base-Base interactions energy: -687.415 where: short stacking energy: -302.408 Base-Backbone interact. energy: -0.183 local terms energy: -319.343885 where: bonds (distance) C4'-P energy: -71.403 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -87.670 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: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -961.786132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.786132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.888156 (E_RNA) where: Base-Base interactions energy: -635.081 where: short stacking energy: -293.713 Base-Backbone interact. energy: -1.668 local terms energy: -325.138310 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -59.350 flat angles C4'-P-C4' energy: -73.474 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -91.878 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -920.081373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.081373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.300280 (E_RNA) where: Base-Base interactions energy: -603.864 where: short stacking energy: -256.970 Base-Backbone interact. energy: -1.972 local terms energy: -314.463767 where: bonds (distance) C4'-P energy: -64.620 bonds (distance) P-C4' energy: -64.808 flat angles C4'-P-C4' energy: -68.530 flat angles P-C4'-P energy: -46.984 tors. eta vs tors. theta energy: -69.523 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -787.851498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.851498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.359169 (E_RNA) where: Base-Base interactions energy: -516.624 where: short stacking energy: -237.484 Base-Backbone interact. energy: -5.056 local terms energy: -266.679872 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -62.981 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -41.720 tors. eta vs tors. theta energy: -52.813 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -787.795813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.808997 (E_RNA) where: Base-Base interactions energy: -499.253 where: short stacking energy: -248.834 Base-Backbone interact. energy: 0.574 local terms energy: -289.130671 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -63.003 flat angles C4'-P-C4' energy: -64.932 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -732.736681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.736681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.377877 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -223.674 Base-Backbone interact. energy: -1.974 local terms energy: -283.445204 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -64.168 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: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -692.945895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.945895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.055002 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -211.264 Base-Backbone interact. energy: 0.411 local terms energy: -271.402050 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -627.486682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.486682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.986198 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -185.182 Base-Backbone interact. energy: -0.577 local terms energy: -234.182427 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -48.865 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: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -623.358445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.251121 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -170.404 Base-Backbone interact. energy: -1.787 local terms energy: -223.271275 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -38.293 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: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -572.578550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.929940 (E_RNA) where: Base-Base interactions energy: -365.862 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.891 local terms energy: -206.176928 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1016.848002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.081385 (E_RNA) where: Base-Base interactions energy: -678.694 where: short stacking energy: -318.838 Base-Backbone interact. energy: -1.001 local terms energy: -337.385977 where: bonds (distance) C4'-P energy: -58.452 bonds (distance) P-C4' energy: -72.200 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -46.595 tors. eta vs tors. theta energy: -87.346 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -951.369589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.369589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.721258 (E_RNA) where: Base-Base interactions energy: -633.874 where: short stacking energy: -302.454 Base-Backbone interact. energy: -1.853 local terms energy: -315.994087 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -59.344 flat angles C4'-P-C4' energy: -70.683 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -83.222 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -898.863028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.863028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.413824 (E_RNA) where: Base-Base interactions energy: -584.162 where: short stacking energy: -280.190 Base-Backbone interact. energy: -0.681 local terms energy: -314.571216 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -63.283 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -45.469 tors. eta vs tors. theta energy: -81.545 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -811.795043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.795043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.145713 (E_RNA) where: Base-Base interactions energy: -509.008 where: short stacking energy: -248.247 Base-Backbone interact. energy: 1.122 local terms energy: -304.259555 where: bonds (distance) C4'-P energy: -66.260 bonds (distance) P-C4' energy: -70.399 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -71.207 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -778.471256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.471256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.482879 (E_RNA) where: Base-Base interactions energy: -484.672 where: short stacking energy: -228.791 Base-Backbone interact. energy: -2.226 local terms energy: -292.584778 where: bonds (distance) C4'-P energy: -66.851 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -67.252 flat angles P-C4'-P energy: -38.924 tors. eta vs tors. theta energy: -64.880 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -665.213270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.213270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.590301 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -196.727 Base-Backbone interact. energy: -0.747 local terms energy: -272.755695 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -47.551 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -642.854269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.854269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.086040 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -192.362 Base-Backbone interact. energy: -0.398 local terms energy: -217.790230 where: bonds (distance) C4'-P energy: -58.131 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -51.171 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -656.904563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.904563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.335455 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -178.340 Base-Backbone interact. energy: -1.504 local terms energy: -231.621718 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -25.653 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -596.039548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.039548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994648 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -160.921 Base-Backbone interact. energy: -1.654 local terms energy: -216.240381 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -537.456058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.456058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.868584 (E_RNA) where: Base-Base interactions energy: -330.460 where: short stacking energy: -154.744 Base-Backbone interact. energy: 5.657 local terms energy: -213.065833 where: bonds (distance) C4'-P energy: -55.270 bonds (distance) P-C4' energy: -49.942 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -30.846 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1008.307054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.307054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.871886 (E_RNA) where: Base-Base interactions energy: -674.221 where: short stacking energy: -300.315 Base-Backbone interact. energy: -1.380 local terms energy: -333.270781 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -67.301 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -85.764 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -955.723527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.723527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.228422 (E_RNA) where: Base-Base interactions energy: -624.899 where: short stacking energy: -309.737 Base-Backbone interact. energy: -0.695 local terms energy: -330.633750 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -68.802 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -906.163502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.163502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.368829 (E_RNA) where: Base-Base interactions energy: -593.140 where: short stacking energy: -272.609 Base-Backbone interact. energy: -0.342 local terms energy: -312.887414 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -66.032 flat angles P-C4'-P energy: -53.832 tors. eta vs tors. theta energy: -79.846 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -866.346943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.346943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.452728 (E_RNA) where: Base-Base interactions energy: -553.744 where: short stacking energy: -292.474 Base-Backbone interact. energy: -1.181 local terms energy: -311.527638 where: bonds (distance) C4'-P energy: -54.292 bonds (distance) P-C4' energy: -59.838 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -89.001 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -756.092596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.092596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.393106 (E_RNA) where: Base-Base interactions energy: -480.846 where: short stacking energy: -233.693 Base-Backbone interact. energy: -0.050 local terms energy: -275.496537 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -710.894756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.894756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.237587 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -214.596 Base-Backbone interact. energy: -1.017 local terms energy: -275.747791 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -59.443 flat angles C4'-P-C4' energy: -65.072 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -676.545213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.545213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.942225 (E_RNA) where: Base-Base interactions energy: -428.043 where: short stacking energy: -196.936 Base-Backbone interact. energy: 0.378 local terms energy: -249.277168 where: bonds (distance) C4'-P energy: -54.122 bonds (distance) P-C4' energy: -58.129 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -625.071816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.071816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.632623 (E_RNA) where: Base-Base interactions energy: -388.548 where: short stacking energy: -178.984 Base-Backbone interact. energy: 0.559 local terms energy: -237.644223 where: bonds (distance) C4'-P energy: -62.467 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -42.429 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -601.759751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694564 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -166.719 Base-Backbone interact. energy: 0.524 local terms energy: -225.843942 where: bonds (distance) C4'-P energy: -48.492 bonds (distance) P-C4' energy: -53.445 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -566.285392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.940363 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -140.220 Base-Backbone interact. energy: -0.170 local terms energy: -210.049753 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -29.673 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -997.824548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.824548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.338474 (E_RNA) where: Base-Base interactions energy: -664.424 where: short stacking energy: -294.581 Base-Backbone interact. energy: -0.848 local terms energy: -333.066453 where: bonds (distance) C4'-P energy: -68.093 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -69.578 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -960.896085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.896085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.708172 (E_RNA) where: Base-Base interactions energy: -626.886 where: short stacking energy: -287.830 Base-Backbone interact. energy: -0.280 local terms energy: -334.542515 where: bonds (distance) C4'-P energy: -62.538 bonds (distance) P-C4' energy: -61.175 flat angles C4'-P-C4' energy: -72.287 flat angles P-C4'-P energy: -44.072 tors. eta vs tors. theta energy: -94.472 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -931.258523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.258523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.545268 (E_RNA) where: Base-Base interactions energy: -619.239 where: short stacking energy: -259.504 Base-Backbone interact. energy: -0.639 local terms energy: -311.666913 where: bonds (distance) C4'-P energy: -62.739 bonds (distance) P-C4' energy: -59.158 flat angles C4'-P-C4' energy: -64.766 flat angles P-C4'-P energy: -48.908 tors. eta vs tors. theta energy: -76.095 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -830.080114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.080114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.321995 (E_RNA) where: Base-Base interactions energy: -532.304 where: short stacking energy: -252.346 Base-Backbone interact. energy: -3.458 local terms energy: -294.559436 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -58.972 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -47.553 tors. eta vs tors. theta energy: -71.010 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -735.732813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.732813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.994891 (E_RNA) where: Base-Base interactions energy: -448.427 where: short stacking energy: -206.387 Base-Backbone interact. energy: -0.706 local terms energy: -286.861817 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -66.557 flat angles C4'-P-C4' energy: -63.583 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -727.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.526904 (E_RNA) where: Base-Base interactions energy: -469.151 where: short stacking energy: -230.776 Base-Backbone interact. energy: -0.811 local terms energy: -258.565218 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -60.796 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -662.145469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.145469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.573746 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -210.564 Base-Backbone interact. energy: 0.121 local terms energy: -242.582615 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -650.096968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.096968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.207032 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -181.944 Base-Backbone interact. energy: -2.057 local terms energy: -231.871631 where: bonds (distance) C4'-P energy: -52.101 bonds (distance) P-C4' energy: -56.036 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -582.877992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.877992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493360 (E_RNA) where: Base-Base interactions energy: -374.296 where: short stacking energy: -156.879 Base-Backbone interact. energy: -1.479 local terms energy: -207.718661 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -52.276 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -541.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424663 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.023 local terms energy: -211.909922 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -61.074 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -988.218907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.218907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.017937 (E_RNA) where: Base-Base interactions energy: -665.792 where: short stacking energy: -310.567 Base-Backbone interact. energy: -2.271 local terms energy: -320.955126 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -63.481 flat angles C4'-P-C4' energy: -72.624 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -83.011 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -968.751479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.751479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.389733 (E_RNA) where: Base-Base interactions energy: -631.548 where: short stacking energy: -297.289 Base-Backbone interact. energy: -2.047 local terms energy: -335.795341 where: bonds (distance) C4'-P energy: -65.154 bonds (distance) P-C4' energy: -51.356 flat angles C4'-P-C4' energy: -80.876 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -86.552 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -900.396851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.396851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.675982 (E_RNA) where: Base-Base interactions energy: -595.369 where: short stacking energy: -277.364 Base-Backbone interact. energy: -0.846 local terms energy: -304.461001 where: bonds (distance) C4'-P energy: -63.760 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: -78.675 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -822.503493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.503493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.985929 (E_RNA) where: Base-Base interactions energy: -537.706 where: short stacking energy: -273.127 Base-Backbone interact. energy: -0.941 local terms energy: -284.339082 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -51.769 flat angles C4'-P-C4' energy: -58.660 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -68.811 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -776.343310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.343310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.166327 (E_RNA) where: Base-Base interactions energy: -484.734 where: short stacking energy: -233.425 Base-Backbone interact. energy: 5.072 local terms energy: -297.504715 where: bonds (distance) C4'-P energy: -65.108 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -49.026 tors. eta vs tors. theta energy: -59.852 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -744.019166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.019166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.270919 (E_RNA) where: Base-Base interactions energy: -475.866 where: short stacking energy: -236.969 Base-Backbone interact. energy: -2.232 local terms energy: -266.172920 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -687.760392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.760392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.349613 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -203.040 Base-Backbone interact. energy: 1.909 local terms energy: -256.223820 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -56.806 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -597.261133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830356 (E_RNA) where: Base-Base interactions energy: -363.089 where: short stacking energy: -177.051 Base-Backbone interact. energy: -0.624 local terms energy: -234.117469 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -588.558680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.558680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.277987 (E_RNA) where: Base-Base interactions energy: -360.336 where: short stacking energy: -166.720 Base-Backbone interact. energy: 1.949 local terms energy: -230.890559 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -550.556327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700544 (E_RNA) where: Base-Base interactions energy: -338.759 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.054 local terms energy: -212.886850 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -60.546 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -21.502 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -984.487659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.487659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.268781 (E_RNA) where: Base-Base interactions energy: -662.684 where: short stacking energy: -298.427 Base-Backbone interact. energy: -0.779 local terms energy: -321.805360 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -71.673 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -85.937 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -967.004042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.004042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.133613 (E_RNA) where: Base-Base interactions energy: -635.190 where: short stacking energy: -304.330 Base-Backbone interact. energy: 2.333 local terms energy: -334.277428 where: bonds (distance) C4'-P energy: -50.321 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -76.321 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -92.720 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -910.075264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.075264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.226398 (E_RNA) where: Base-Base interactions energy: -584.867 where: short stacking energy: -278.342 Base-Backbone interact. energy: -1.955 local terms energy: -323.404863 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -47.422 tors. eta vs tors. theta energy: -82.532 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -820.230147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.230147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.829403 (E_RNA) where: Base-Base interactions energy: -525.038 where: short stacking energy: -244.932 Base-Backbone interact. energy: -0.350 local terms energy: -295.441439 where: bonds (distance) C4'-P energy: -69.990 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -58.861 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -786.088413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.088413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.296472 (E_RNA) where: Base-Base interactions energy: -495.058 where: short stacking energy: -253.142 Base-Backbone interact. energy: -0.677 local terms energy: -290.562086 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -51.664 flat angles P-C4'-P energy: -42.363 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -711.851293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.851293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.298885 (E_RNA) where: Base-Base interactions energy: -455.507 where: short stacking energy: -219.897 Base-Backbone interact. energy: -2.349 local terms energy: -255.443145 where: bonds (distance) C4'-P energy: -55.168 bonds (distance) P-C4' energy: -54.542 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -50.900 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -697.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.590987 (E_RNA) where: Base-Base interactions energy: -435.331 where: short stacking energy: -221.167 Base-Backbone interact. energy: -1.034 local terms energy: -261.225527 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -58.432 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -640.602908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.602908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.903954 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.521 local terms energy: -251.536063 where: bonds (distance) C4'-P energy: -57.388 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -612.524884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.524884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.130547 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.700 local terms energy: -218.953933 where: bonds (distance) C4'-P energy: -50.422 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -34.649 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: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -511.200467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.200467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443442 (E_RNA) where: Base-Base interactions energy: -320.847 where: short stacking energy: -151.217 Base-Backbone interact. energy: -1.684 local terms energy: -190.912391 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -48.295 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -986.111300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.111300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.544926 (E_RNA) where: Base-Base interactions energy: -648.332 where: short stacking energy: -291.995 Base-Backbone interact. energy: 0.749 local terms energy: -338.962311 where: bonds (distance) C4'-P energy: -70.328 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -952.242777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.242777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.296306 (E_RNA) where: Base-Base interactions energy: -620.248 where: short stacking energy: -287.594 Base-Backbone interact. energy: -0.942 local terms energy: -331.106236 where: bonds (distance) C4'-P energy: -67.994 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -67.839 flat angles P-C4'-P energy: -46.053 tors. eta vs tors. theta energy: -88.571 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -911.763030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.763030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.921739 (E_RNA) where: Base-Base interactions energy: -594.972 where: short stacking energy: -263.061 Base-Backbone interact. energy: 4.645 local terms energy: -321.594834 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -62.594 flat angles C4'-P-C4' energy: -68.316 flat angles P-C4'-P energy: -45.612 tors. eta vs tors. theta energy: -72.751 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -795.509493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.509493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.437413 (E_RNA) where: Base-Base interactions energy: -503.170 where: short stacking energy: -238.035 Base-Backbone interact. energy: -0.920 local terms energy: -292.348327 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -65.118 flat angles P-C4'-P energy: -43.156 tors. eta vs tors. theta energy: -65.239 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -762.206404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.206404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.860034 (E_RNA) where: Base-Base interactions energy: -499.392 where: short stacking energy: -227.829 Base-Backbone interact. energy: 0.031 local terms energy: -263.499450 where: bonds (distance) C4'-P energy: -53.113 bonds (distance) P-C4' energy: -50.063 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -734.943800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.943800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.510297 (E_RNA) where: Base-Base interactions energy: -462.282 where: short stacking energy: -221.877 Base-Backbone interact. energy: -1.340 local terms energy: -271.888674 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -694.349525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.349525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.117075 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -196.344 Base-Backbone interact. energy: -1.236 local terms energy: -261.073445 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -63.619 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -53.399 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: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -605.912185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.144051 (E_RNA) where: Base-Base interactions energy: -376.300 where: short stacking energy: -157.165 Base-Backbone interact. energy: -1.531 local terms energy: -229.313016 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -576.389484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.389484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319905 (E_RNA) where: Base-Base interactions energy: -363.081 where: short stacking energy: -151.692 Base-Backbone interact. energy: 2.744 local terms energy: -216.983314 where: bonds (distance) C4'-P energy: -48.351 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -27.468 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: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -518.436217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.265381 (E_RNA) where: Base-Base interactions energy: -323.424 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.199 local terms energy: -197.643085 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -57.666 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -33.285 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -962.806684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.806684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.586828 (E_RNA) where: Base-Base interactions energy: -627.674 where: short stacking energy: -290.395 Base-Backbone interact. energy: 0.350 local terms energy: -336.262113 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -65.462 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -50.506 tors. eta vs tors. theta energy: -84.596 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -974.083114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.083114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.681462 (E_RNA) where: Base-Base interactions energy: -637.642 where: short stacking energy: -307.140 Base-Backbone interact. energy: -1.443 local terms energy: -335.597267 where: bonds (distance) C4'-P energy: -66.166 bonds (distance) P-C4' energy: -57.908 flat angles C4'-P-C4' energy: -76.248 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -85.139 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -941.293511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.293511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.003435 (E_RNA) where: Base-Base interactions energy: -612.874 where: short stacking energy: -294.245 Base-Backbone interact. energy: -0.586 local terms energy: -328.543547 where: bonds (distance) C4'-P energy: -59.808 bonds (distance) P-C4' energy: -61.302 flat angles C4'-P-C4' energy: -71.315 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -87.494 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -791.174210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.174210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.452326 (E_RNA) where: Base-Base interactions energy: -499.852 where: short stacking energy: -239.526 Base-Backbone interact. energy: -0.823 local terms energy: -290.776862 where: bonds (distance) C4'-P energy: -60.556 bonds (distance) P-C4' energy: -62.074 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -736.756251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.756251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.593628 (E_RNA) where: Base-Base interactions energy: -460.353 where: short stacking energy: -215.763 Base-Backbone interact. energy: 0.917 local terms energy: -278.157221 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -65.024 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -59.552 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -740.669404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.669404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.800153 (E_RNA) where: Base-Base interactions energy: -476.344 where: short stacking energy: -212.583 Base-Backbone interact. energy: -1.083 local terms energy: -263.373831 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -61.266 flat angles P-C4'-P energy: -43.101 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -669.775270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.775270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.283079 (E_RNA) where: Base-Base interactions energy: -435.602 where: short stacking energy: -212.946 Base-Backbone interact. energy: -0.767 local terms energy: -233.913979 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -56.774 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -625.538326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.538326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.750708 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.135 local terms energy: -253.667617 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -601.265655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937956 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.783 local terms energy: -221.797760 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -64.723 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -40.394 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -514.538685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.538685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.265048 (E_RNA) where: Base-Base interactions energy: -318.762 where: short stacking energy: -150.250 Base-Backbone interact. energy: -1.552 local terms energy: -206.951027 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -985.504928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.504928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.831025 (E_RNA) where: Base-Base interactions energy: -638.080 where: short stacking energy: -296.133 Base-Backbone interact. energy: 1.354 local terms energy: -349.104959 where: bonds (distance) C4'-P energy: -73.792 bonds (distance) P-C4' energy: -58.463 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -49.377 tors. eta vs tors. theta energy: -88.494 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -949.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.910804 (E_RNA) where: Base-Base interactions energy: -607.379 where: short stacking energy: -287.692 Base-Backbone interact. energy: -0.582 local terms energy: -341.949804 where: bonds (distance) C4'-P energy: -59.614 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -72.209 flat angles P-C4'-P energy: -50.814 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -910.669270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.669270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.907742 (E_RNA) where: Base-Base interactions energy: -610.470 where: short stacking energy: -266.647 Base-Backbone interact. energy: -0.978 local terms energy: -299.459183 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -64.561 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -775.337506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.337506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.782179 (E_RNA) where: Base-Base interactions energy: -484.024 where: short stacking energy: -243.689 Base-Backbone interact. energy: -0.572 local terms energy: -291.186162 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -63.846 flat angles C4'-P-C4' energy: -61.265 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -64.026 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -794.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705905 (E_RNA) where: Base-Base interactions energy: -504.521 where: short stacking energy: -229.554 Base-Backbone interact. energy: 0.039 local terms energy: -290.223103 where: bonds (distance) C4'-P energy: -58.550 bonds (distance) P-C4' energy: -67.335 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -708.767604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.767604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.163149 (E_RNA) where: Base-Base interactions energy: -448.242 where: short stacking energy: -200.680 Base-Backbone interact. energy: -0.738 local terms energy: -260.183507 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -56.307 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -690.718175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.718175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.418550 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -215.010 Base-Backbone interact. energy: -0.510 local terms energy: -256.642064 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -70.020 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -616.538227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.538227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.963124 (E_RNA) where: Base-Base interactions energy: -387.143 where: short stacking energy: -179.711 Base-Backbone interact. energy: -0.675 local terms energy: -229.144975 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -42.460 tors. eta vs tors. theta energy: -26.262 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -564.516951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809343 (E_RNA) where: Base-Base interactions energy: -342.327 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.409 local terms energy: -225.073493 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -554.687370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.907374 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -163.385 Base-Backbone interact. energy: -2.484 local terms energy: -194.344847 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -29.040 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -979.868660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.868660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.252034 (E_RNA) where: Base-Base interactions energy: -624.231 where: short stacking energy: -302.649 Base-Backbone interact. energy: -2.400 local terms energy: -353.620274 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -73.185 flat angles C4'-P-C4' energy: -72.387 flat angles P-C4'-P energy: -49.287 tors. eta vs tors. theta energy: -96.542 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -974.416321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.416321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.293726 (E_RNA) where: Base-Base interactions energy: -647.033 where: short stacking energy: -300.721 Base-Backbone interact. energy: -0.368 local terms energy: -327.892446 where: bonds (distance) C4'-P energy: -60.654 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -90.509 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -927.083912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.083912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.334022 (E_RNA) where: Base-Base interactions energy: -603.160 where: short stacking energy: -271.288 Base-Backbone interact. energy: -2.055 local terms energy: -322.118910 where: bonds (distance) C4'-P energy: -61.069 bonds (distance) P-C4' energy: -61.025 flat angles C4'-P-C4' energy: -67.634 flat angles P-C4'-P energy: -45.134 tors. eta vs tors. theta energy: -87.256 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -790.519200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.519200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.737077 (E_RNA) where: Base-Base interactions energy: -512.160 where: short stacking energy: -226.774 Base-Backbone interact. energy: 0.963 local terms energy: -279.539435 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -60.573 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -781.790847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.273493 (E_RNA) where: Base-Base interactions energy: -506.636 where: short stacking energy: -240.714 Base-Backbone interact. energy: -0.395 local terms energy: -275.242895 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -63.527 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -715.356861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.356861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.638659 (E_RNA) where: Base-Base interactions energy: -452.942 where: short stacking energy: -209.853 Base-Backbone interact. energy: 0.370 local terms energy: -263.066570 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -53.315 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -698.249891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.249891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.075405 (E_RNA) where: Base-Base interactions energy: -433.511 where: short stacking energy: -231.359 Base-Backbone interact. energy: -1.464 local terms energy: -264.100022 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -632.471338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.471338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.226139 (E_RNA) where: Base-Base interactions energy: -398.041 where: short stacking energy: -185.369 Base-Backbone interact. energy: 2.249 local terms energy: -237.434602 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -64.216 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -566.157801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.157801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035257 (E_RNA) where: Base-Base interactions energy: -354.396 where: short stacking energy: -159.957 Base-Backbone interact. energy: 0.541 local terms energy: -214.179615 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -59.286 flat angles C4'-P-C4' energy: -58.629 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -531.869035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.869035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.518427 (E_RNA) where: Base-Base interactions energy: -339.485 where: short stacking energy: -131.987 Base-Backbone interact. energy: -1.249 local terms energy: -191.784621 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -19.106 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: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -978.149363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.149363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.477852 (E_RNA) where: Base-Base interactions energy: -630.568 where: short stacking energy: -304.734 Base-Backbone interact. energy: -3.019 local terms energy: -344.891789 where: bonds (distance) C4'-P energy: -65.820 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -76.047 flat angles P-C4'-P energy: -46.269 tors. eta vs tors. theta energy: -94.452 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -941.048837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.048837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.277251 (E_RNA) where: Base-Base interactions energy: -629.116 where: short stacking energy: -289.733 Base-Backbone interact. energy: -2.477 local terms energy: -309.683546 where: bonds (distance) C4'-P energy: -58.007 bonds (distance) P-C4' energy: -58.682 flat angles C4'-P-C4' energy: -67.033 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -924.325755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.325755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.776937 (E_RNA) where: Base-Base interactions energy: -602.529 where: short stacking energy: -279.660 Base-Backbone interact. energy: -0.665 local terms energy: -321.582821 where: bonds (distance) C4'-P energy: -64.129 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -71.307 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -84.399 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -816.053109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.053109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.367987 (E_RNA) where: Base-Base interactions energy: -520.644 where: short stacking energy: -271.190 Base-Backbone interact. energy: -0.363 local terms energy: -295.360991 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -75.189 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -729.272417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.272417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.562885 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -191.259 Base-Backbone interact. energy: 0.930 local terms energy: -288.689554 where: bonds (distance) C4'-P energy: -59.786 bonds (distance) P-C4' energy: -60.789 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -50.963 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -739.322306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.322306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.170627 (E_RNA) where: Base-Base interactions energy: -463.041 where: short stacking energy: -226.246 Base-Backbone interact. energy: 0.179 local terms energy: -277.308836 where: bonds (distance) C4'-P energy: -60.700 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -58.436 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: 214 Temperature: 1.200000 Total energy: -715.159566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.159566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.228096 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -207.753 Base-Backbone interact. energy: 0.691 local terms energy: -277.162833 where: bonds (distance) C4'-P energy: -55.940 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -64.303 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -624.480960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.480960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.727327 (E_RNA) where: Base-Base interactions energy: -395.956 where: short stacking energy: -185.148 Base-Backbone interact. energy: -1.449 local terms energy: -227.321688 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -54.257 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -540.068386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.630345 (E_RNA) where: Base-Base interactions energy: -333.243 where: short stacking energy: -148.786 Base-Backbone interact. energy: 0.838 local terms energy: -211.225220 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -550.631932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.631932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.508375 (E_RNA) where: Base-Base interactions energy: -331.005 where: short stacking energy: -128.372 Base-Backbone interact. energy: 2.684 local terms energy: -223.187186 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -987.179539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.179539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.670002 (E_RNA) where: Base-Base interactions energy: -653.560 where: short stacking energy: -318.845 Base-Backbone interact. energy: -0.916 local terms energy: -333.193779 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -64.885 flat angles C4'-P-C4' energy: -69.538 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -92.260 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: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -955.863026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.863026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.113857 (E_RNA) where: Base-Base interactions energy: -626.689 where: short stacking energy: -299.063 Base-Backbone interact. energy: -1.073 local terms energy: -328.352076 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -69.719 flat angles C4'-P-C4' energy: -71.235 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -84.319 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -933.408774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.408774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.445829 (E_RNA) where: Base-Base interactions energy: -609.796 where: short stacking energy: -290.829 Base-Backbone interact. energy: 1.449 local terms energy: -325.098029 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -69.144 flat angles P-C4'-P energy: -48.979 tors. eta vs tors. theta energy: -89.604 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -811.700140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.700140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.332712 (E_RNA) where: Base-Base interactions energy: -525.801 where: short stacking energy: -232.777 Base-Backbone interact. energy: -0.471 local terms energy: -286.060778 where: bonds (distance) C4'-P energy: -57.273 bonds (distance) P-C4' energy: -61.527 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -67.687 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -748.940069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.940069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.588878 (E_RNA) where: Base-Base interactions energy: -471.887 where: short stacking energy: -210.168 Base-Backbone interact. energy: -2.526 local terms energy: -275.176019 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -42.544 tors. eta vs tors. theta energy: -49.930 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -717.054392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.054392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.439274 (E_RNA) where: Base-Base interactions energy: -445.902 where: short stacking energy: -228.456 Base-Backbone interact. energy: -1.410 local terms energy: -270.127593 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -61.394 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -710.827846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.827846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.446960 (E_RNA) where: Base-Base interactions energy: -453.684 where: short stacking energy: -218.639 Base-Backbone interact. energy: -0.445 local terms energy: -257.317908 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -610.272661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.272661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470959 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -182.315 Base-Backbone interact. energy: -1.760 local terms energy: -229.483486 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -559.817381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.817381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428156 (E_RNA) where: Base-Base interactions energy: -345.547 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.154 local terms energy: -218.726545 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -25.325 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -560.730228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617583 (E_RNA) where: Base-Base interactions energy: -331.498 where: short stacking energy: -143.986 Base-Backbone interact. energy: -1.894 local terms energy: -228.226026 where: bonds (distance) C4'-P energy: -47.453 bonds (distance) P-C4' energy: -62.725 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -31.379 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: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -990.488643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.488643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.689752 (E_RNA) where: Base-Base interactions energy: -660.647 where: short stacking energy: -305.457 Base-Backbone interact. energy: -0.394 local terms energy: -329.648644 where: bonds (distance) C4'-P energy: -58.236 bonds (distance) P-C4' energy: -60.999 flat angles C4'-P-C4' energy: -72.062 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -93.045 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -978.856249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.856249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.028799 (E_RNA) where: Base-Base interactions energy: -653.760 where: short stacking energy: -302.474 Base-Backbone interact. energy: 0.015 local terms energy: -325.283925 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -63.801 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -903.926751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.926751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.384510 (E_RNA) where: Base-Base interactions energy: -594.457 where: short stacking energy: -272.411 Base-Backbone interact. energy: 1.224 local terms energy: -311.151537 where: bonds (distance) C4'-P energy: -58.533 bonds (distance) P-C4' energy: -61.878 flat angles C4'-P-C4' energy: -64.893 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -82.927 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -809.486252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.486252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.872948 (E_RNA) where: Base-Base interactions energy: -520.738 where: short stacking energy: -244.841 Base-Backbone interact. energy: -0.669 local terms energy: -288.465827 where: bonds (distance) C4'-P energy: -53.153 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -729.001786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.001786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.546512 (E_RNA) where: Base-Base interactions energy: -454.955 where: short stacking energy: -204.835 Base-Backbone interact. energy: -1.811 local terms energy: -272.780549 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -730.798983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.798983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.593844 (E_RNA) where: Base-Base interactions energy: -463.292 where: short stacking energy: -234.335 Base-Backbone interact. energy: -0.697 local terms energy: -267.604355 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -668.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.093779 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -185.446 Base-Backbone interact. energy: 1.139 local terms energy: -272.792176 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -68.499 flat angles C4'-P-C4' energy: -66.301 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -54.121 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -666.201902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.201902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.588998 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -186.427 Base-Backbone interact. energy: -1.791 local terms energy: -250.508602 where: bonds (distance) C4'-P energy: -46.476 bonds (distance) P-C4' energy: -58.557 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -565.585383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.585383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395919 (E_RNA) where: Base-Base interactions energy: -355.863 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.685 local terms energy: -209.847672 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -30.550 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -536.754331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.754331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264466 (E_RNA) where: Base-Base interactions energy: -330.394 where: short stacking energy: -140.184 Base-Backbone interact. energy: 0.646 local terms energy: -212.516499 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -57.160 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1004.114703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.114703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.382474 (E_RNA) where: Base-Base interactions energy: -659.900 where: short stacking energy: -298.132 Base-Backbone interact. energy: -1.047 local terms energy: -343.435328 where: bonds (distance) C4'-P energy: -65.183 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -72.308 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -90.885 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -973.836624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.836624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.943663 (E_RNA) where: Base-Base interactions energy: -627.944 where: short stacking energy: -300.868 Base-Backbone interact. energy: -0.711 local terms energy: -345.288425 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -55.133 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -915.306301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.306301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.847589 (E_RNA) where: Base-Base interactions energy: -598.007 where: short stacking energy: -280.922 Base-Backbone interact. energy: -1.242 local terms energy: -316.598269 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -61.754 flat angles C4'-P-C4' energy: -70.120 flat angles P-C4'-P energy: -44.114 tors. eta vs tors. theta energy: -81.454 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -834.043761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.043761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.206920 (E_RNA) where: Base-Base interactions energy: -548.539 where: short stacking energy: -247.352 Base-Backbone interact. energy: -2.518 local terms energy: -283.149716 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -741.650547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.650547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.824717 (E_RNA) where: Base-Base interactions energy: -460.955 where: short stacking energy: -230.216 Base-Backbone interact. energy: 0.235 local terms energy: -281.104247 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -57.298 flat angles C4'-P-C4' energy: -61.458 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -761.267340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.267340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.401880 (E_RNA) where: Base-Base interactions energy: -479.652 where: short stacking energy: -235.616 Base-Backbone interact. energy: -0.131 local terms energy: -281.619095 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -700.606979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.606979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.410415 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -218.487 Base-Backbone interact. energy: -0.353 local terms energy: -257.452927 where: bonds (distance) C4'-P energy: -56.864 bonds (distance) P-C4' energy: -60.776 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -54.945 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -659.420962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.032084 (E_RNA) where: Base-Base interactions energy: -413.408 where: short stacking energy: -180.267 Base-Backbone interact. energy: 1.044 local terms energy: -247.668825 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -557.172364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526011 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -148.611 Base-Backbone interact. energy: 3.142 local terms energy: -191.206805 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -502.646373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.646373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.929920 (E_RNA) where: Base-Base interactions energy: -303.147 where: short stacking energy: -143.234 Base-Backbone interact. energy: 1.108 local terms energy: -201.891460 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -994.724138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.724138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.970923 (E_RNA) where: Base-Base interactions energy: -658.406 where: short stacking energy: -302.165 Base-Backbone interact. energy: -1.106 local terms energy: -335.459532 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -61.081 flat angles C4'-P-C4' energy: -73.382 flat angles P-C4'-P energy: -55.634 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -973.843170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.843170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.314494 (E_RNA) where: Base-Base interactions energy: -633.203 where: short stacking energy: -284.574 Base-Backbone interact. energy: -0.283 local terms energy: -340.828652 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -69.698 flat angles P-C4'-P energy: -58.510 tors. eta vs tors. theta energy: -88.346 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -901.844434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.844434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.187322 (E_RNA) where: Base-Base interactions energy: -583.258 where: short stacking energy: -267.093 Base-Backbone interact. energy: -0.726 local terms energy: -318.203424 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -70.239 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -85.996 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -798.930526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.930526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.368045 (E_RNA) where: Base-Base interactions energy: -515.721 where: short stacking energy: -242.899 Base-Backbone interact. energy: -2.612 local terms energy: -281.035563 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -67.708 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -59.501 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -757.531007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.531007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.884342 (E_RNA) where: Base-Base interactions energy: -473.060 where: short stacking energy: -245.923 Base-Backbone interact. energy: -0.593 local terms energy: -284.231858 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -760.509599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.509599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.772030 (E_RNA) where: Base-Base interactions energy: -478.438 where: short stacking energy: -241.337 Base-Backbone interact. energy: 0.770 local terms energy: -283.104818 where: bonds (distance) C4'-P energy: -65.990 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -703.200427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.200427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.485958 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -212.077 Base-Backbone interact. energy: -1.343 local terms energy: -254.117763 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -53.546 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -647.510509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.510509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.784430 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -182.121 Base-Backbone interact. energy: 2.494 local terms energy: -249.137854 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -542.584123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.584123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.842089 (E_RNA) where: Base-Base interactions energy: -325.492 where: short stacking energy: -144.580 Base-Backbone interact. energy: 3.178 local terms energy: -221.528479 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -503.363048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.363048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.717037 (E_RNA) where: Base-Base interactions energy: -310.889 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.879 local terms energy: -205.948604 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 14.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1012.232187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.232187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.300021 (E_RNA) where: Base-Base interactions energy: -676.516 where: short stacking energy: -310.733 Base-Backbone interact. energy: -1.432 local terms energy: -334.351831 where: bonds (distance) C4'-P energy: -61.738 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -89.425 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -975.749626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.749626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.848880 (E_RNA) where: Base-Base interactions energy: -650.208 where: short stacking energy: -300.843 Base-Backbone interact. energy: 0.504 local terms energy: -326.145789 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -69.540 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -87.443 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -857.099377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.099377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.417068 (E_RNA) where: Base-Base interactions energy: -549.147 where: short stacking energy: -247.224 Base-Backbone interact. energy: -1.385 local terms energy: -306.884359 where: bonds (distance) C4'-P energy: -66.254 bonds (distance) P-C4' energy: -60.808 flat angles C4'-P-C4' energy: -65.328 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -825.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.245937 (E_RNA) where: Base-Base interactions energy: -527.143 where: short stacking energy: -243.090 Base-Backbone interact. energy: -1.691 local terms energy: -296.411649 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -58.876 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -757.815914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.815914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.108122 (E_RNA) where: Base-Base interactions energy: -487.468 where: short stacking energy: -231.656 Base-Backbone interact. energy: 0.125 local terms energy: -270.764897 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -63.672 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -739.010622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.010622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.358440 (E_RNA) where: Base-Base interactions energy: -457.592 where: short stacking energy: -205.061 Base-Backbone interact. energy: -1.195 local terms energy: -280.571701 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -64.466 flat angles P-C4'-P energy: -45.103 tors. eta vs tors. theta energy: -56.234 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -725.110792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.110792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.452518 (E_RNA) where: Base-Base interactions energy: -459.962 where: short stacking energy: -213.294 Base-Backbone interact. energy: -1.426 local terms energy: -264.064682 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -620.051770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.051770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.602933 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -179.262 Base-Backbone interact. energy: 0.444 local terms energy: -219.361790 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -590.708789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.708789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.632362 (E_RNA) where: Base-Base interactions energy: -353.788 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.277 local terms energy: -237.567375 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -50.240 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -34.023 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -501.517053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.922607 (E_RNA) where: Base-Base interactions energy: -308.711 where: short stacking energy: -138.424 Base-Backbone interact. energy: 3.175 local terms energy: -201.386780 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 5.406 (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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1023.151546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.151546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.539143 (E_RNA) where: Base-Base interactions energy: -669.025 where: short stacking energy: -299.886 Base-Backbone interact. energy: -2.523 local terms energy: -351.991503 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -78.478 flat angles P-C4'-P energy: -51.129 tors. eta vs tors. theta energy: -91.154 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -966.743693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.743693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.428978 (E_RNA) where: Base-Base interactions energy: -643.524 where: short stacking energy: -286.694 Base-Backbone interact. energy: -0.193 local terms energy: -323.712054 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -73.842 flat angles P-C4'-P energy: -42.765 tors. eta vs tors. theta energy: -91.218 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -876.695521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.695521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.164979 (E_RNA) where: Base-Base interactions energy: -571.699 where: short stacking energy: -269.722 Base-Backbone interact. energy: -0.997 local terms energy: -304.469119 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -55.331 flat angles C4'-P-C4' energy: -77.732 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -81.336 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -828.432018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.432018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.035670 (E_RNA) where: Base-Base interactions energy: -532.713 where: short stacking energy: -259.275 Base-Backbone interact. energy: -0.548 local terms energy: -295.775393 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -774.491960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.491960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.963865 (E_RNA) where: Base-Base interactions energy: -494.215 where: short stacking energy: -219.783 Base-Backbone interact. energy: -1.083 local terms energy: -279.665727 where: bonds (distance) C4'-P energy: -63.603 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -42.470 tors. eta vs tors. theta energy: -56.792 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -720.416080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.416080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.575425 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -218.805 Base-Backbone interact. energy: 0.963 local terms energy: -273.701501 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -60.739 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -691.579185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.579185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.154868 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -198.862 Base-Backbone interact. energy: -1.410 local terms energy: -267.143010 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -55.183 flat angles P-C4'-P energy: -47.532 tors. eta vs tors. theta energy: -48.540 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: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -647.063518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.063518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.742765 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -206.903 Base-Backbone interact. energy: -1.023 local terms energy: -232.787801 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -50.273 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -57.674 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -609.769867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.769867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.844727 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -172.637 Base-Backbone interact. energy: 1.930 local terms energy: -224.017187 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -62.755 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -26.953 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -567.757317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.757317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.150758 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -156.609 Base-Backbone interact. energy: -0.828 local terms energy: -196.010031 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1037.249466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.249466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.359660 (E_RNA) where: Base-Base interactions energy: -689.702 where: short stacking energy: -306.799 Base-Backbone interact. energy: 2.335 local terms energy: -349.992611 where: bonds (distance) C4'-P energy: -59.917 bonds (distance) P-C4' energy: -65.376 flat angles C4'-P-C4' energy: -73.881 flat angles P-C4'-P energy: -57.815 tors. eta vs tors. theta energy: -93.004 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -971.341789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.341789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.609743 (E_RNA) where: Base-Base interactions energy: -645.511 where: short stacking energy: -287.098 Base-Backbone interact. energy: -1.751 local terms energy: -324.347545 where: bonds (distance) C4'-P energy: -57.125 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -77.294 flat angles P-C4'-P energy: -48.563 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -913.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.994211 (E_RNA) where: Base-Base interactions energy: -604.407 where: short stacking energy: -263.531 Base-Backbone interact. energy: -0.780 local terms energy: -308.807045 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -797.096825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.096825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.677252 (E_RNA) where: Base-Base interactions energy: -502.321 where: short stacking energy: -252.988 Base-Backbone interact. energy: -1.768 local terms energy: -293.588856 where: bonds (distance) C4'-P energy: -61.535 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -62.822 flat angles P-C4'-P energy: -43.422 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -767.576875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.576875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.230037 (E_RNA) where: Base-Base interactions energy: -493.222 where: short stacking energy: -233.179 Base-Backbone interact. energy: -2.049 local terms energy: -272.959055 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -59.806 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -721.307675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.307675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.846397 (E_RNA) where: Base-Base interactions energy: -457.511 where: short stacking energy: -195.854 Base-Backbone interact. energy: 2.434 local terms energy: -266.769551 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -53.060 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -52.787 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -687.558384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.558384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.780727 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -215.695 Base-Backbone interact. energy: -2.032 local terms energy: -263.709587 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -623.900304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.900304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.202130 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -178.625 Base-Backbone interact. energy: -1.108 local terms energy: -218.199630 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -69.656 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -582.563516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390980 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.768 local terms energy: -224.643339 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -53.190 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -578.772043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.772043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188403 (E_RNA) where: Base-Base interactions energy: -368.167 where: short stacking energy: -169.670 Base-Backbone interact. energy: 1.596 local terms energy: -215.616540 where: bonds (distance) C4'-P energy: -56.805 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 3.416 (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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1028.104108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.104108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.374217 (E_RNA) where: Base-Base interactions energy: -692.015 where: short stacking energy: -315.700 Base-Backbone interact. energy: -1.951 local terms energy: -334.409059 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -72.958 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -95.611 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -993.052887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.052887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.801175 (E_RNA) where: Base-Base interactions energy: -654.281 where: short stacking energy: -313.891 Base-Backbone interact. energy: -1.595 local terms energy: -337.925263 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -92.279 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -914.216106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.216106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.781035 (E_RNA) where: Base-Base interactions energy: -585.896 where: short stacking energy: -280.938 Base-Backbone interact. energy: -1.821 local terms energy: -327.063603 where: bonds (distance) C4'-P energy: -67.159 bonds (distance) P-C4' energy: -59.458 flat angles C4'-P-C4' energy: -68.360 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -83.899 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -829.827492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.827492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.022583 (E_RNA) where: Base-Base interactions energy: -519.837 where: short stacking energy: -251.390 Base-Backbone interact. energy: -1.613 local terms energy: -308.573129 where: bonds (distance) C4'-P energy: -54.599 bonds (distance) P-C4' energy: -69.199 flat angles C4'-P-C4' energy: -69.902 flat angles P-C4'-P energy: -45.398 tors. eta vs tors. theta energy: -69.475 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -794.058185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.058185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.471573 (E_RNA) where: Base-Base interactions energy: -492.333 where: short stacking energy: -233.198 Base-Backbone interact. energy: -2.150 local terms energy: -299.989245 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -41.067 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -744.330230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.330230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.564736 (E_RNA) where: Base-Base interactions energy: -469.712 where: short stacking energy: -217.334 Base-Backbone interact. energy: -0.823 local terms energy: -274.029417 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -62.144 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -673.025127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.025127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.468758 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -190.870 Base-Backbone interact. energy: -1.308 local terms energy: -243.509403 where: bonds (distance) C4'-P energy: -59.155 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -37.767 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -672.897544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.897544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.556309 (E_RNA) where: Base-Base interactions energy: -423.805 where: short stacking energy: -182.394 Base-Backbone interact. energy: -1.756 local terms energy: -247.995507 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -66.794 flat angles C4'-P-C4' energy: -50.760 flat angles P-C4'-P energy: -38.326 tors. eta vs tors. theta energy: -43.634 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -584.480371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.480371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.259065 (E_RNA) where: Base-Base interactions energy: -349.765 where: short stacking energy: -155.357 Base-Backbone interact. energy: -1.846 local terms energy: -233.648635 where: bonds (distance) C4'-P energy: -59.398 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -33.615 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -538.665338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.665338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.410891 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -159.407 Base-Backbone interact. energy: -1.792 local terms energy: -190.333231 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1023.285276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.539658 (E_RNA) where: Base-Base interactions energy: -678.768 where: short stacking energy: -309.943 Base-Backbone interact. energy: -1.037 local terms energy: -343.734526 where: bonds (distance) C4'-P energy: -62.488 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -73.835 flat angles P-C4'-P energy: -46.031 tors. eta vs tors. theta energy: -98.727 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -976.037692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.037692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.292433 (E_RNA) where: Base-Base interactions energy: -655.658 where: short stacking energy: -294.824 Base-Backbone interact. energy: -1.674 local terms energy: -318.960551 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -76.387 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -80.535 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -911.282338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.282338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.367816 (E_RNA) where: Base-Base interactions energy: -586.612 where: short stacking energy: -276.863 Base-Backbone interact. energy: -0.471 local terms energy: -324.284605 where: bonds (distance) C4'-P energy: -57.878 bonds (distance) P-C4' energy: -65.243 flat angles C4'-P-C4' energy: -69.904 flat angles P-C4'-P energy: -46.160 tors. eta vs tors. theta energy: -85.100 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -801.496965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.496965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.545435 (E_RNA) where: Base-Base interactions energy: -487.685 where: short stacking energy: -244.199 Base-Backbone interact. energy: -0.509 local terms energy: -313.352009 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -59.265 flat angles C4'-P-C4' energy: -75.020 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -73.348 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -758.665681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.665681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.803835 (E_RNA) where: Base-Base interactions energy: -471.014 where: short stacking energy: -247.799 Base-Backbone interact. energy: -0.926 local terms energy: -287.864344 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -71.752 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -742.141656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.141656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.509078 (E_RNA) where: Base-Base interactions energy: -457.550 where: short stacking energy: -216.002 Base-Backbone interact. energy: -2.039 local terms energy: -282.920692 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -67.466 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -733.145809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.145809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.304652 (E_RNA) where: Base-Base interactions energy: -473.440 where: short stacking energy: -215.846 Base-Backbone interact. energy: -0.911 local terms energy: -258.953663 where: bonds (distance) C4'-P energy: -54.106 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -661.681206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.681206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316074 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -188.995 Base-Backbone interact. energy: -0.487 local terms energy: -241.875133 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -42.111 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -572.731805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940803 (E_RNA) where: Base-Base interactions energy: -364.263 where: short stacking energy: -161.127 Base-Backbone interact. energy: -2.066 local terms energy: -206.611424 where: bonds (distance) C4'-P energy: -53.986 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -583.489526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.489526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708068 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -161.924 Base-Backbone interact. energy: -1.651 local terms energy: -210.113930 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -51.030 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1028.395308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.395308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.653625 (E_RNA) where: Base-Base interactions energy: -689.941 where: short stacking energy: -315.601 Base-Backbone interact. energy: -3.157 local terms energy: -335.555970 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -65.800 flat angles P-C4'-P energy: -54.414 tors. eta vs tors. theta energy: -95.778 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1002.053855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.053855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.454874 (E_RNA) where: Base-Base interactions energy: -664.366 where: short stacking energy: -298.696 Base-Backbone interact. energy: -0.812 local terms energy: -337.276193 where: bonds (distance) C4'-P energy: -63.377 bonds (distance) P-C4' energy: -69.141 flat angles C4'-P-C4' energy: -67.796 flat angles P-C4'-P energy: -46.448 tors. eta vs tors. theta energy: -90.513 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -904.202755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.202755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.447922 (E_RNA) where: Base-Base interactions energy: -599.377 where: short stacking energy: -270.062 Base-Backbone interact. energy: -1.568 local terms energy: -303.502396 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -826.108236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.108236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.976285 (E_RNA) where: Base-Base interactions energy: -515.644 where: short stacking energy: -249.268 Base-Backbone interact. energy: -0.376 local terms energy: -310.956578 where: bonds (distance) C4'-P energy: -63.059 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -758.496519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.496519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.700995 (E_RNA) where: Base-Base interactions energy: -463.393 where: short stacking energy: -222.612 Base-Backbone interact. energy: 2.937 local terms energy: -298.245094 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -58.202 flat angles P-C4'-P energy: -50.108 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -734.006728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.006728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.537925 (E_RNA) where: Base-Base interactions energy: -461.397 where: short stacking energy: -228.592 Base-Backbone interact. energy: -2.159 local terms energy: -270.981195 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -56.604 flat angles C4'-P-C4' energy: -52.447 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -726.545267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.545267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.198746 (E_RNA) where: Base-Base interactions energy: -455.427 where: short stacking energy: -214.904 Base-Backbone interact. energy: -0.839 local terms energy: -270.933064 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -614.352095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569404 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.337 local terms energy: -224.398975 where: bonds (distance) C4'-P energy: -49.049 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -588.702587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.702587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247194 (E_RNA) where: Base-Base interactions energy: -350.085 where: short stacking energy: -163.659 Base-Backbone interact. energy: -1.361 local terms energy: -237.801312 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -56.451 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -554.232506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.232506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870985 (E_RNA) where: Base-Base interactions energy: -345.735 where: short stacking energy: -163.726 Base-Backbone interact. energy: -2.227 local terms energy: -206.909316 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -54.410 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1032.316476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.316476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.992678 (E_RNA) where: Base-Base interactions energy: -673.485 where: short stacking energy: -310.364 Base-Backbone interact. energy: 0.351 local terms energy: -359.859109 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -74.424 flat angles C4'-P-C4' energy: -76.806 flat angles P-C4'-P energy: -51.649 tors. eta vs tors. theta energy: -94.829 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -966.515401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.515401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.106062 (E_RNA) where: Base-Base interactions energy: -640.153 where: short stacking energy: -300.837 Base-Backbone interact. energy: -2.595 local terms energy: -324.358097 where: bonds (distance) C4'-P energy: -63.657 bonds (distance) P-C4' energy: -57.619 flat angles C4'-P-C4' energy: -70.405 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -894.623505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.623505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.940643 (E_RNA) where: Base-Base interactions energy: -585.924 where: short stacking energy: -280.120 Base-Backbone interact. energy: -1.232 local terms energy: -307.784522 where: bonds (distance) C4'-P energy: -58.623 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -70.480 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -83.180 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -801.509921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.509921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.146945 (E_RNA) where: Base-Base interactions energy: -495.708 where: short stacking energy: -251.055 Base-Backbone interact. energy: -0.951 local terms energy: -305.487996 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -58.487 flat angles C4'-P-C4' energy: -75.080 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -76.845 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -776.925350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.925350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.345949 (E_RNA) where: Base-Base interactions energy: -497.365 where: short stacking energy: -221.004 Base-Backbone interact. energy: -1.287 local terms energy: -278.693100 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -705.291775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.291775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.851932 (E_RNA) where: Base-Base interactions energy: -449.129 where: short stacking energy: -200.634 Base-Backbone interact. energy: 0.085 local terms energy: -256.807609 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -65.829 flat angles C4'-P-C4' energy: -65.329 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -674.861962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.861962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.145177 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -199.393 Base-Backbone interact. energy: -2.328 local terms energy: -247.151571 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -56.120 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -609.452123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.564231 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -187.803 Base-Backbone interact. energy: 2.514 local terms energy: -213.291525 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -53.607 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -44.904 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: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -627.167921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.167921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.421413 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -191.781 Base-Backbone interact. energy: -0.436 local terms energy: -240.949843 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -52.237 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -552.855040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314894 (E_RNA) where: Base-Base interactions energy: -340.529 where: short stacking energy: -137.976 Base-Backbone interact. energy: -1.865 local terms energy: -210.921042 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1022.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.855049 (E_RNA) where: Base-Base interactions energy: -671.067 where: short stacking energy: -295.936 Base-Backbone interact. energy: -3.539 local terms energy: -348.248944 where: bonds (distance) C4'-P energy: -66.661 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -71.377 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -963.075764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.075764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.374926 (E_RNA) where: Base-Base interactions energy: -635.823 where: short stacking energy: -296.001 Base-Backbone interact. energy: -0.739 local terms energy: -326.812293 where: bonds (distance) C4'-P energy: -63.317 bonds (distance) P-C4' energy: -65.773 flat angles C4'-P-C4' energy: -62.790 flat angles P-C4'-P energy: -52.399 tors. eta vs tors. theta energy: -82.533 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -892.442324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.442324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.699783 (E_RNA) where: Base-Base interactions energy: -598.479 where: short stacking energy: -262.372 Base-Backbone interact. energy: 1.902 local terms energy: -296.122553 where: bonds (distance) C4'-P energy: -56.900 bonds (distance) P-C4' energy: -55.430 flat angles C4'-P-C4' energy: -68.710 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -76.745 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -792.131471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.131471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.472823 (E_RNA) where: Base-Base interactions energy: -492.015 where: short stacking energy: -231.807 Base-Backbone interact. energy: 1.954 local terms energy: -302.412165 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -64.855 flat angles C4'-P-C4' energy: -57.766 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -74.014 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -766.283455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.283455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.806480 (E_RNA) where: Base-Base interactions energy: -478.516 where: short stacking energy: -235.820 Base-Backbone interact. energy: -0.390 local terms energy: -287.900825 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -40.841 tors. eta vs tors. theta energy: -66.570 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -684.669796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.669796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.003875 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -216.130 Base-Backbone interact. energy: 0.420 local terms energy: -257.140042 where: bonds (distance) C4'-P energy: -57.071 bonds (distance) P-C4' energy: -67.434 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -715.717929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.717929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.228598 (E_RNA) where: Base-Base interactions energy: -462.158 where: short stacking energy: -206.995 Base-Backbone interact. energy: 0.964 local terms energy: -255.034564 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -56.112 flat angles P-C4'-P energy: -41.919 tors. eta vs tors. theta energy: -50.567 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -632.056278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.056278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.380393 (E_RNA) where: Base-Base interactions energy: -403.149 where: short stacking energy: -182.999 Base-Backbone interact. energy: 0.568 local terms energy: -229.798410 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -640.464207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.464207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.966016 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -189.225 Base-Backbone interact. energy: -1.591 local terms energy: -238.112419 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -39.189 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -569.027501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.027501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.767810 (E_RNA) where: Base-Base interactions energy: -339.010 where: short stacking energy: -144.381 Base-Backbone interact. energy: -1.845 local terms energy: -229.912487 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -992.690315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.690315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.884288 (E_RNA) where: Base-Base interactions energy: -654.444 where: short stacking energy: -309.558 Base-Backbone interact. energy: -3.313 local terms energy: -335.127433 where: bonds (distance) C4'-P energy: -53.255 bonds (distance) P-C4' energy: -58.992 flat angles C4'-P-C4' energy: -75.520 flat angles P-C4'-P energy: -50.297 tors. eta vs tors. theta energy: -97.065 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -994.983084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.983084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.248466 (E_RNA) where: Base-Base interactions energy: -643.296 where: short stacking energy: -296.441 Base-Backbone interact. energy: -1.134 local terms energy: -350.817833 where: bonds (distance) C4'-P energy: -64.886 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -76.095 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -93.803 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -893.537941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.537941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.932169 (E_RNA) where: Base-Base interactions energy: -584.095 where: short stacking energy: -275.707 Base-Backbone interact. energy: 0.762 local terms energy: -310.599342 where: bonds (distance) C4'-P energy: -58.244 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -82.130 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -832.647268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.647268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.672529 (E_RNA) where: Base-Base interactions energy: -536.301 where: short stacking energy: -250.384 Base-Backbone interact. energy: 1.424 local terms energy: -298.795834 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -46.179 tors. eta vs tors. theta energy: -72.825 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -788.936567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.936567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.208534 (E_RNA) where: Base-Base interactions energy: -503.253 where: short stacking energy: -251.792 Base-Backbone interact. energy: 0.422 local terms energy: -286.376741 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -62.879 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -67.474 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -730.574326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.574326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.664657 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -211.821 Base-Backbone interact. energy: -0.529 local terms energy: -285.708077 where: bonds (distance) C4'-P energy: -65.328 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -664.152122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.152122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.293472 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.359 local terms energy: -263.671456 where: bonds (distance) C4'-P energy: -67.386 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -46.521 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: 227 Temperature: 1.250000 Total energy: -648.849832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.849832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.154487 (E_RNA) where: Base-Base interactions energy: -393.576 where: short stacking energy: -177.786 Base-Backbone interact. energy: 0.582 local terms energy: -256.160003 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -60.236 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -579.934627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790224 (E_RNA) where: Base-Base interactions energy: -380.858 where: short stacking energy: -158.865 Base-Backbone interact. energy: 2.326 local terms energy: -202.257820 where: bonds (distance) C4'-P energy: -47.426 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -38.437 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -569.381231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.381231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164701 (E_RNA) where: Base-Base interactions energy: -347.133 where: short stacking energy: -153.762 Base-Backbone interact. energy: 0.312 local terms energy: -223.343204 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -61.419 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1043.309065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.309065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.710805 (E_RNA) where: Base-Base interactions energy: -683.426 where: short stacking energy: -319.425 Base-Backbone interact. energy: -0.883 local terms energy: -359.402009 where: bonds (distance) C4'-P energy: -68.805 bonds (distance) P-C4' energy: -67.257 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -100.664 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -983.050843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.050843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.879909 (E_RNA) where: Base-Base interactions energy: -652.647 where: short stacking energy: -298.171 Base-Backbone interact. energy: -1.611 local terms energy: -329.621695 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -48.469 tors. eta vs tors. theta energy: -86.708 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -909.885387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.885387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.463822 (E_RNA) where: Base-Base interactions energy: -608.833 where: short stacking energy: -269.416 Base-Backbone interact. energy: -2.631 local terms energy: -299.000001 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -789.293795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.293795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.182376 (E_RNA) where: Base-Base interactions energy: -509.322 where: short stacking energy: -227.748 Base-Backbone interact. energy: -1.045 local terms energy: -279.815310 where: bonds (distance) C4'-P energy: -66.182 bonds (distance) P-C4' energy: -52.551 flat angles C4'-P-C4' energy: -68.470 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -61.514 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -757.439321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.439321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.428109 (E_RNA) where: Base-Base interactions energy: -476.956 where: short stacking energy: -237.078 Base-Backbone interact. energy: -0.254 local terms energy: -281.218274 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -43.084 tors. eta vs tors. theta energy: -67.084 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: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -759.431159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.431159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.170110 (E_RNA) where: Base-Base interactions energy: -474.314 where: short stacking energy: -226.310 Base-Backbone interact. energy: -0.792 local terms energy: -285.063392 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -678.658533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.658533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.929990 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -202.616 Base-Backbone interact. energy: -0.088 local terms energy: -252.648681 where: bonds (distance) C4'-P energy: -53.776 bonds (distance) P-C4' energy: -47.337 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -643.987642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.987642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.150069 (E_RNA) where: Base-Base interactions energy: -395.380 where: short stacking energy: -178.699 Base-Backbone interact. energy: -1.642 local terms energy: -247.128244 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -616.858359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.858359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.235128 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -159.577 Base-Backbone interact. energy: 0.314 local terms energy: -259.910995 where: bonds (distance) C4'-P energy: -65.563 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -566.385319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.385319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.237403 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -159.713 Base-Backbone interact. energy: 0.298 local terms energy: -215.715660 where: bonds (distance) C4'-P energy: -54.318 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1026.957795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.957795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.210006 (E_RNA) where: Base-Base interactions energy: -680.258 where: short stacking energy: -320.109 Base-Backbone interact. energy: -0.488 local terms energy: -346.464327 where: bonds (distance) C4'-P energy: -57.582 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -74.993 flat angles P-C4'-P energy: -52.716 tors. eta vs tors. theta energy: -96.078 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -978.313578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.313578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.601587 (E_RNA) where: Base-Base interactions energy: -651.124 where: short stacking energy: -313.997 Base-Backbone interact. energy: -1.284 local terms energy: -326.193701 where: bonds (distance) C4'-P energy: -63.536 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -92.928 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -929.995726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.995726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.225447 (E_RNA) where: Base-Base interactions energy: -621.800 where: short stacking energy: -278.144 Base-Backbone interact. energy: -3.640 local terms energy: -304.785433 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -69.058 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -796.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.796359 (E_RNA) where: Base-Base interactions energy: -512.713 where: short stacking energy: -222.378 Base-Backbone interact. energy: 2.216 local terms energy: -286.299473 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -66.340 flat angles C4'-P-C4' energy: -65.686 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -754.179666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.179666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.576002 (E_RNA) where: Base-Base interactions energy: -484.438 where: short stacking energy: -254.458 Base-Backbone interact. energy: -0.823 local terms energy: -269.314997 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -71.922 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -718.226893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.226893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.448300 (E_RNA) where: Base-Base interactions energy: -454.265 where: short stacking energy: -200.333 Base-Backbone interact. energy: -0.887 local terms energy: -263.296874 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -59.998 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -698.017486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.017486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.815304 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -215.929 Base-Backbone interact. energy: 0.559 local terms energy: -269.953286 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -59.360 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -58.530 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -703.234551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.234551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.496240 (E_RNA) where: Base-Base interactions energy: -451.270 where: short stacking energy: -203.701 Base-Backbone interact. energy: -1.338 local terms energy: -251.888024 where: bonds (distance) C4'-P energy: -56.076 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -39.875 tors. eta vs tors. theta energy: -46.222 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -565.148668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.917516 (E_RNA) where: Base-Base interactions energy: -347.393 where: short stacking energy: -164.688 Base-Backbone interact. energy: 0.379 local terms energy: -222.904346 where: bonds (distance) C4'-P energy: -52.306 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -58.721 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -30.325 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -573.235783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.235783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450487 (E_RNA) where: Base-Base interactions energy: -358.320 where: short stacking energy: -152.079 Base-Backbone interact. energy: 0.584 local terms energy: -215.714401 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -997.230971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.230971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.376384 (E_RNA) where: Base-Base interactions energy: -667.851 where: short stacking energy: -298.821 Base-Backbone interact. energy: -0.678 local terms energy: -328.848229 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -71.614 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -92.942 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -985.798755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.798755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.862045 (E_RNA) where: Base-Base interactions energy: -659.650 where: short stacking energy: -318.988 Base-Backbone interact. energy: -0.292 local terms energy: -325.919573 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -45.162 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -883.465712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.465712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.583541 (E_RNA) where: Base-Base interactions energy: -567.619 where: short stacking energy: -255.603 Base-Backbone interact. energy: -1.214 local terms energy: -314.749845 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -44.178 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -800.730022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.730022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.939786 (E_RNA) where: Base-Base interactions energy: -515.183 where: short stacking energy: -252.710 Base-Backbone interact. energy: -1.457 local terms energy: -284.300049 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -69.147 flat angles P-C4'-P energy: -39.295 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -775.475326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.475326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.774263 (E_RNA) where: Base-Base interactions energy: -473.280 where: short stacking energy: -234.602 Base-Backbone interact. energy: -0.898 local terms energy: -301.595943 where: bonds (distance) C4'-P energy: -64.195 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -728.591155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.591155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.820812 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -197.620 Base-Backbone interact. energy: -1.633 local terms energy: -283.652268 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -68.619 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -686.007887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.007887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.811456 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -198.107 Base-Backbone interact. energy: 2.998 local terms energy: -249.389495 where: bonds (distance) C4'-P energy: -56.902 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -53.702 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -640.137487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.137487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.907054 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -188.356 Base-Backbone interact. energy: 0.273 local terms energy: -247.079451 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -61.568 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -586.895566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.895566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334955 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -162.805 Base-Backbone interact. energy: 1.560 local terms energy: -199.444232 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -537.186279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840008 (E_RNA) where: Base-Base interactions energy: -347.307 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.405 local terms energy: -190.127538 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1005.756080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.756080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.996759 (E_RNA) where: Base-Base interactions energy: -669.869 where: short stacking energy: -308.645 Base-Backbone interact. energy: 0.024 local terms energy: -336.151312 where: bonds (distance) C4'-P energy: -60.540 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -74.884 flat angles P-C4'-P energy: -43.326 tors. eta vs tors. theta energy: -96.735 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -920.359977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.359977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.405489 (E_RNA) where: Base-Base interactions energy: -614.630 where: short stacking energy: -279.593 Base-Backbone interact. energy: 4.684 local terms energy: -310.458824 where: bonds (distance) C4'-P energy: -56.773 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -83.893 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -957.069268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.069268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.240775 (E_RNA) where: Base-Base interactions energy: -638.604 where: short stacking energy: -297.984 Base-Backbone interact. energy: -0.603 local terms energy: -318.033806 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -92.361 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -786.730071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.730071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.095062 (E_RNA) where: Base-Base interactions energy: -493.600 where: short stacking energy: -228.513 Base-Backbone interact. energy: -0.551 local terms energy: -292.944494 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -65.637 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -62.184 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -767.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.904311 (E_RNA) where: Base-Base interactions energy: -486.311 where: short stacking energy: -240.208 Base-Backbone interact. energy: -1.674 local terms energy: -279.919609 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -61.249 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -62.898 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -747.395956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.395956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.743065 (E_RNA) where: Base-Base interactions energy: -488.087 where: short stacking energy: -218.695 Base-Backbone interact. energy: 0.382 local terms energy: -260.038289 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -58.767 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -658.893146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.893146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.089213 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -188.341 Base-Backbone interact. energy: -2.092 local terms energy: -236.951289 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -53.027 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -625.404076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.404076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.712326 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -176.203 Base-Backbone interact. energy: 0.139 local terms energy: -234.165469 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -58.771 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -587.945276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500471 (E_RNA) where: Base-Base interactions energy: -373.073 where: short stacking energy: -184.403 Base-Backbone interact. energy: -1.425 local terms energy: -216.002693 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -556.106355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.331059 (E_RNA) where: Base-Base interactions energy: -346.324 where: short stacking energy: -155.058 Base-Backbone interact. energy: 0.017 local terms energy: -210.023925 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -987.902955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.902955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.100446 (E_RNA) where: Base-Base interactions energy: -657.427 where: short stacking energy: -317.987 Base-Backbone interact. energy: -0.795 local terms energy: -329.878355 where: bonds (distance) C4'-P energy: -61.058 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -92.663 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -921.323278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.323278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.048859 (E_RNA) where: Base-Base interactions energy: -594.065 where: short stacking energy: -288.137 Base-Backbone interact. energy: -0.132 local terms energy: -327.851807 where: bonds (distance) C4'-P energy: -65.107 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -89.543 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -968.269296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.269296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.631871 (E_RNA) where: Base-Base interactions energy: -631.456 where: short stacking energy: -279.372 Base-Backbone interact. energy: -1.108 local terms energy: -336.067977 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -89.516 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -774.287995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.287995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.230692 (E_RNA) where: Base-Base interactions energy: -485.177 where: short stacking energy: -234.904 Base-Backbone interact. energy: -1.663 local terms energy: -288.390782 where: bonds (distance) C4'-P energy: -58.765 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -61.187 flat angles P-C4'-P energy: -48.691 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -774.714714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.714714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.985212 (E_RNA) where: Base-Base interactions energy: -496.333 where: short stacking energy: -229.251 Base-Backbone interact. energy: -1.340 local terms energy: -277.311927 where: bonds (distance) C4'-P energy: -54.267 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -63.083 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -733.922354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.922354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.247363 (E_RNA) where: Base-Base interactions energy: -461.114 where: short stacking energy: -217.608 Base-Backbone interact. energy: 4.594 local terms energy: -277.727432 where: bonds (distance) C4'-P energy: -60.764 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -666.386461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.386461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.992775 (E_RNA) where: Base-Base interactions energy: -398.085 where: short stacking energy: -190.137 Base-Backbone interact. energy: -0.581 local terms energy: -268.326310 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -60.222 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -650.031429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.031429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.650386 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -197.687 Base-Backbone interact. energy: -1.019 local terms energy: -244.750634 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -56.747 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -601.397215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.397215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021790 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -171.879 Base-Backbone interact. energy: 0.104 local terms energy: -220.329481 where: bonds (distance) C4'-P energy: -48.388 bonds (distance) P-C4' energy: -46.636 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -40.456 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -517.804893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.804893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873752 (E_RNA) where: Base-Base interactions energy: -314.715 where: short stacking energy: -134.016 Base-Backbone interact. energy: -1.867 local terms energy: -202.290895 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -35.809 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -993.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.818676 (E_RNA) where: Base-Base interactions energy: -650.877 where: short stacking energy: -284.240 Base-Backbone interact. energy: -2.330 local terms energy: -340.612382 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -65.658 flat angles C4'-P-C4' energy: -76.324 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -84.831 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -944.325456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.325456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.517183 (E_RNA) where: Base-Base interactions energy: -625.222 where: short stacking energy: -282.696 Base-Backbone interact. energy: -0.518 local terms energy: -318.776656 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -66.701 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -50.732 tors. eta vs tors. theta energy: -80.990 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -971.576205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.576205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.736384 (E_RNA) where: Base-Base interactions energy: -646.842 where: short stacking energy: -305.044 Base-Backbone interact. energy: -0.361 local terms energy: -324.533300 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -87.325 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -792.495094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.495094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.594181 (E_RNA) where: Base-Base interactions energy: -492.387 where: short stacking energy: -240.028 Base-Backbone interact. energy: -0.357 local terms energy: -299.850060 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -56.909 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -68.141 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -776.051752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.051752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.598165 (E_RNA) where: Base-Base interactions energy: -493.456 where: short stacking energy: -216.771 Base-Backbone interact. energy: 0.652 local terms energy: -283.794096 where: bonds (distance) C4'-P energy: -49.231 bonds (distance) P-C4' energy: -58.068 flat angles C4'-P-C4' energy: -69.890 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -711.595132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.595132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.116035 (E_RNA) where: Base-Base interactions energy: -448.660 where: short stacking energy: -227.886 Base-Backbone interact. energy: -0.983 local terms energy: -262.472342 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -673.131253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.131253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.304047 (E_RNA) where: Base-Base interactions energy: -439.496 where: short stacking energy: -184.475 Base-Backbone interact. energy: -0.351 local terms energy: -233.456799 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -56.992 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -39.636 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -641.970653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.970653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.064728 (E_RNA) where: Base-Base interactions energy: -388.321 where: short stacking energy: -187.352 Base-Backbone interact. energy: -0.864 local terms energy: -252.879580 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -61.779 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -573.399899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250431 (E_RNA) where: Base-Base interactions energy: -357.472 where: short stacking energy: -170.130 Base-Backbone interact. energy: 1.891 local terms energy: -219.669206 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -564.372312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.372312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394376 (E_RNA) where: Base-Base interactions energy: -358.434 where: short stacking energy: -152.741 Base-Backbone interact. energy: 0.205 local terms energy: -208.165684 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -50.461 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1017.975373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.975373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.132240 (E_RNA) where: Base-Base interactions energy: -700.294 where: short stacking energy: -306.240 Base-Backbone interact. energy: -1.318 local terms energy: -317.519725 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -63.591 flat angles P-C4'-P energy: -42.017 tors. eta vs tors. theta energy: -91.605 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: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -972.889889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.889889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.618440 (E_RNA) where: Base-Base interactions energy: -627.756 where: short stacking energy: -297.661 Base-Backbone interact. energy: 1.059 local terms energy: -346.921629 where: bonds (distance) C4'-P energy: -71.419 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -72.072 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -92.047 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -961.728612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.728612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.809579 (E_RNA) where: Base-Base interactions energy: -623.942 where: short stacking energy: -284.083 Base-Backbone interact. energy: -0.452 local terms energy: -337.415875 where: bonds (distance) C4'-P energy: -55.722 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -72.587 flat angles P-C4'-P energy: -59.038 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -794.612552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.612552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.313089 (E_RNA) where: Base-Base interactions energy: -491.719 where: short stacking energy: -227.016 Base-Backbone interact. energy: -1.044 local terms energy: -302.550598 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -67.714 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -768.243445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.243445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.507824 (E_RNA) where: Base-Base interactions energy: -486.312 where: short stacking energy: -243.692 Base-Backbone interact. energy: -0.336 local terms energy: -281.859976 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -64.636 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -720.716326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.716326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.834622 (E_RNA) where: Base-Base interactions energy: -459.617 where: short stacking energy: -233.081 Base-Backbone interact. energy: 2.089 local terms energy: -263.306220 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -71.413 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -640.762348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.762348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.885147 (E_RNA) where: Base-Base interactions energy: -389.022 where: short stacking energy: -184.733 Base-Backbone interact. energy: -0.052 local terms energy: -251.811028 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -655.188251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.188251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.565339 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -195.886 Base-Backbone interact. energy: -1.171 local terms energy: -230.965580 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -39.307 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -542.849963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.399139 (E_RNA) where: Base-Base interactions energy: -337.460 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.556 local terms energy: -206.382901 where: bonds (distance) C4'-P energy: -53.436 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -26.733 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: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -560.101081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897510 (E_RNA) where: Base-Base interactions energy: -348.260 where: short stacking energy: -158.450 Base-Backbone interact. energy: 3.324 local terms energy: -215.960910 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -56.002 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -26.971 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: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -998.148342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.148342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.422656 (E_RNA) where: Base-Base interactions energy: -670.241 where: short stacking energy: -296.418 Base-Backbone interact. energy: 0.026 local terms energy: -328.207581 where: bonds (distance) C4'-P energy: -58.381 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -74.287 flat angles P-C4'-P energy: -52.039 tors. eta vs tors. theta energy: -82.112 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -975.096419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.096419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.282639 (E_RNA) where: Base-Base interactions energy: -639.647 where: short stacking energy: -303.142 Base-Backbone interact. energy: -0.741 local terms energy: -334.894501 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -93.917 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -943.833919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.833919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.379441 (E_RNA) where: Base-Base interactions energy: -605.631 where: short stacking energy: -295.318 Base-Backbone interact. energy: -1.345 local terms energy: -337.404014 where: bonds (distance) C4'-P energy: -69.415 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -70.370 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -87.056 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -784.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.477167 (E_RNA) where: Base-Base interactions energy: -509.275 where: short stacking energy: -251.105 Base-Backbone interact. energy: -0.820 local terms energy: -275.381903 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -63.545 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -66.204 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -777.786558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.786558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.912951 (E_RNA) where: Base-Base interactions energy: -514.369 where: short stacking energy: -241.162 Base-Backbone interact. energy: 2.344 local terms energy: -265.887927 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -72.134 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -752.381331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.381331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.538669 (E_RNA) where: Base-Base interactions energy: -495.875 where: short stacking energy: -218.935 Base-Backbone interact. energy: -0.610 local terms energy: -256.053196 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -669.600677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.600677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.001085 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -186.501 Base-Backbone interact. energy: -0.346 local terms energy: -250.583932 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -55.215 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -632.465518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.465518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.827651 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -184.828 Base-Backbone interact. energy: 1.573 local terms energy: -224.509338 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -624.325053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.325053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.414879 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -186.434 Base-Backbone interact. energy: 7.794 local terms energy: -249.953343 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -54.659 flat angles C4'-P-C4' energy: -56.843 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -560.317190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.729427 (E_RNA) where: Base-Base interactions energy: -353.990 where: short stacking energy: -164.438 Base-Backbone interact. energy: -3.269 local terms energy: -206.470611 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1014.549484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.549484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.837922 (E_RNA) where: Base-Base interactions energy: -683.244 where: short stacking energy: -301.059 Base-Backbone interact. energy: -1.399 local terms energy: -330.194948 where: bonds (distance) C4'-P energy: -71.658 bonds (distance) P-C4' energy: -61.306 flat angles C4'-P-C4' energy: -70.101 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -83.410 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -984.732126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.732126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.521920 (E_RNA) where: Base-Base interactions energy: -650.113 where: short stacking energy: -302.888 Base-Backbone interact. energy: -0.408 local terms energy: -335.001115 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -65.339 flat angles C4'-P-C4' energy: -67.612 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -88.546 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: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -910.341257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.341257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.629490 (E_RNA) where: Base-Base interactions energy: -610.584 where: short stacking energy: -279.674 Base-Backbone interact. energy: -0.777 local terms energy: -299.268435 where: bonds (distance) C4'-P energy: -54.464 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -66.652 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -74.527 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -811.300121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.300121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.677306 (E_RNA) where: Base-Base interactions energy: -508.315 where: short stacking energy: -263.320 Base-Backbone interact. energy: -0.467 local terms energy: -302.895763 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -78.128 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -764.936038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.936038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.218546 (E_RNA) where: Base-Base interactions energy: -504.128 where: short stacking energy: -226.582 Base-Backbone interact. energy: -2.053 local terms energy: -259.037024 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -56.234 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -746.458889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.458889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.013336 (E_RNA) where: Base-Base interactions energy: -472.699 where: short stacking energy: -240.984 Base-Backbone interact. energy: -0.555 local terms energy: -273.759839 where: bonds (distance) C4'-P energy: -53.094 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -64.501 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -56.051 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: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -662.500074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.500074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.088693 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -176.789 Base-Backbone interact. energy: -2.843 local terms energy: -274.496415 where: bonds (distance) C4'-P energy: -65.435 bonds (distance) P-C4' energy: -59.876 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -47.852 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: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -660.030972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.030972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.284636 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -192.319 Base-Backbone interact. energy: -0.424 local terms energy: -235.551361 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -57.587 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -592.744405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.744405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.136210 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -180.505 Base-Backbone interact. energy: -2.080 local terms energy: -215.615893 where: bonds (distance) C4'-P energy: -51.120 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -34.151 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: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -600.610257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.091372 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -178.414 Base-Backbone interact. energy: -0.748 local terms energy: -222.308528 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 1.481 (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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -993.590426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.590426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.017522 (E_RNA) where: Base-Base interactions energy: -655.228 where: short stacking energy: -292.544 Base-Backbone interact. energy: -2.318 local terms energy: -336.471169 where: bonds (distance) C4'-P energy: -58.661 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -76.819 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -84.382 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1008.634922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.634922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.918338 (E_RNA) where: Base-Base interactions energy: -663.159 where: short stacking energy: -315.526 Base-Backbone interact. energy: -3.446 local terms energy: -342.313464 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -57.482 flat angles C4'-P-C4' energy: -70.705 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -99.826 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -906.705144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.705144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.954248 (E_RNA) where: Base-Base interactions energy: -623.046 where: short stacking energy: -279.635 Base-Backbone interact. energy: -1.731 local terms energy: -282.177637 where: bonds (distance) C4'-P energy: -51.341 bonds (distance) P-C4' energy: -67.634 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -794.986046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.986046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.441385 (E_RNA) where: Base-Base interactions energy: -520.314 where: short stacking energy: -240.968 Base-Backbone interact. energy: -1.243 local terms energy: -273.884286 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -61.597 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -782.144401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.144401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.123822 (E_RNA) where: Base-Base interactions energy: -488.997 where: short stacking energy: -223.922 Base-Backbone interact. energy: -0.567 local terms energy: -293.559536 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -748.089098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.089098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.357750 (E_RNA) where: Base-Base interactions energy: -474.329 where: short stacking energy: -238.936 Base-Backbone interact. energy: -1.148 local terms energy: -272.880299 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -66.763 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -667.997955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.997955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.345475 (E_RNA) where: Base-Base interactions energy: -407.328 where: short stacking energy: -194.358 Base-Backbone interact. energy: 0.540 local terms energy: -261.557655 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -612.977260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.977260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.397912 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -183.179 Base-Backbone interact. energy: -0.038 local terms energy: -210.144697 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -38.732 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: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -620.854901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.854901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.424556 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -174.714 Base-Backbone interact. energy: -0.161 local terms energy: -223.220363 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -48.511 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: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -619.950808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.950808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.076344 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.786 local terms energy: -235.280090 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -64.328 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1028.383922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.383922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.083640 (E_RNA) where: Base-Base interactions energy: -683.285 where: short stacking energy: -332.102 Base-Backbone interact. energy: 1.672 local terms energy: -347.471134 where: bonds (distance) C4'-P energy: -62.517 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -92.527 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -978.712315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.712315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.374240 (E_RNA) where: Base-Base interactions energy: -662.571 where: short stacking energy: -288.947 Base-Backbone interact. energy: -1.359 local terms energy: -315.444150 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -82.538 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -906.857163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.857163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.253053 (E_RNA) where: Base-Base interactions energy: -588.050 where: short stacking energy: -263.103 Base-Backbone interact. energy: -0.836 local terms energy: -318.366308 where: bonds (distance) C4'-P energy: -57.136 bonds (distance) P-C4' energy: -56.718 flat angles C4'-P-C4' energy: -71.435 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -83.911 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -827.837570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.837570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.650248 (E_RNA) where: Base-Base interactions energy: -531.175 where: short stacking energy: -248.600 Base-Backbone interact. energy: -0.505 local terms energy: -296.970518 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -57.109 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -75.990 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -809.523214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.523214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.796274 (E_RNA) where: Base-Base interactions energy: -514.957 where: short stacking energy: -226.841 Base-Backbone interact. energy: -1.033 local terms energy: -293.806289 where: bonds (distance) C4'-P energy: -49.803 bonds (distance) P-C4' energy: -60.939 flat angles C4'-P-C4' energy: -73.268 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -736.360723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.360723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.197651 (E_RNA) where: Base-Base interactions energy: -467.526 where: short stacking energy: -211.239 Base-Backbone interact. energy: 3.209 local terms energy: -272.880625 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -67.444 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -61.673 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -658.655065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.655065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.100055 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -199.927 Base-Backbone interact. energy: -1.288 local terms energy: -244.332984 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -46.524 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -642.308753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.308753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.517761 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -179.637 Base-Backbone interact. energy: 1.473 local terms energy: -261.185386 where: bonds (distance) C4'-P energy: -61.220 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -592.550538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.550538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.678562 (E_RNA) where: Base-Base interactions energy: -377.752 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.588 local terms energy: -214.338652 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -605.243981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.768134 (E_RNA) where: Base-Base interactions energy: -375.622 where: short stacking energy: -174.482 Base-Backbone interact. energy: 5.510 local terms energy: -235.655505 where: bonds (distance) C4'-P energy: -61.337 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1009.772861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.772861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.877447 (E_RNA) where: Base-Base interactions energy: -675.331 where: short stacking energy: -310.194 Base-Backbone interact. energy: -2.018 local terms energy: -332.528510 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -65.187 flat angles C4'-P-C4' energy: -71.149 flat angles P-C4'-P energy: -47.853 tors. eta vs tors. theta energy: -93.351 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -979.961535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.961535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.480776 (E_RNA) where: Base-Base interactions energy: -657.492 where: short stacking energy: -289.386 Base-Backbone interact. energy: 1.186 local terms energy: -324.174892 where: bonds (distance) C4'-P energy: -64.325 bonds (distance) P-C4' energy: -62.597 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -50.931 tors. eta vs tors. theta energy: -79.890 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -899.005331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.005331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.392867 (E_RNA) where: Base-Base interactions energy: -586.151 where: short stacking energy: -263.220 Base-Backbone interact. energy: -1.453 local terms energy: -311.789044 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -58.743 tors. eta vs tors. theta energy: -77.368 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -806.322352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.322352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.918740 (E_RNA) where: Base-Base interactions energy: -514.423 where: short stacking energy: -251.365 Base-Backbone interact. energy: 0.733 local terms energy: -293.228531 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -70.359 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -789.366749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.366749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.403326 (E_RNA) where: Base-Base interactions energy: -480.821 where: short stacking energy: -235.532 Base-Backbone interact. energy: -1.986 local terms energy: -307.595919 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -64.377 flat angles C4'-P-C4' energy: -63.268 flat angles P-C4'-P energy: -46.372 tors. eta vs tors. theta energy: -72.755 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -736.262907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.262907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.776455 (E_RNA) where: Base-Base interactions energy: -459.954 where: short stacking energy: -220.350 Base-Backbone interact. energy: 1.044 local terms energy: -277.866634 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -54.156 flat angles C4'-P-C4' energy: -67.693 flat angles P-C4'-P energy: -38.644 tors. eta vs tors. theta energy: -56.552 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -666.137482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.137482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.500863 (E_RNA) where: Base-Base interactions energy: -406.609 where: short stacking energy: -195.561 Base-Backbone interact. energy: -0.728 local terms energy: -259.164441 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -58.293 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -58.636 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -579.571247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.571247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262035 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.217 local terms energy: -215.932023 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -57.031 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -571.967069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.446766 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -162.461 Base-Backbone interact. energy: 8.695 local terms energy: -226.516137 where: bonds (distance) C4'-P energy: -56.716 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -59.358 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -593.988576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484649 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -175.531 Base-Backbone interact. energy: 2.063 local terms energy: -198.463225 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -49.463 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -34.640 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1016.948604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.948604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.287342 (E_RNA) where: Base-Base interactions energy: -676.686 where: short stacking energy: -316.576 Base-Backbone interact. energy: -0.422 local terms energy: -340.178613 where: bonds (distance) C4'-P energy: -65.708 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -64.160 flat angles P-C4'-P energy: -51.779 tors. eta vs tors. theta energy: -91.734 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -991.276812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.276812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.618394 (E_RNA) where: Base-Base interactions energy: -664.544 where: short stacking energy: -296.528 Base-Backbone interact. energy: -0.989 local terms energy: -326.085073 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -62.010 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -92.806 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -886.283781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.283781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.304446 (E_RNA) where: Base-Base interactions energy: -587.618 where: short stacking energy: -268.336 Base-Backbone interact. energy: -2.431 local terms energy: -297.255723 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -39.832 tors. eta vs tors. theta energy: -72.312 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -810.571391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.571391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.914523 (E_RNA) where: Base-Base interactions energy: -528.409 where: short stacking energy: -255.979 Base-Backbone interact. energy: -0.186 local terms energy: -282.319267 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -50.123 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -794.762687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.762687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.240115 (E_RNA) where: Base-Base interactions energy: -501.540 where: short stacking energy: -230.672 Base-Backbone interact. energy: -0.556 local terms energy: -293.143768 where: bonds (distance) C4'-P energy: -65.295 bonds (distance) P-C4' energy: -64.437 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -71.816 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -711.129451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.129451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.607352 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -227.199 Base-Backbone interact. energy: -0.266 local terms energy: -267.982698 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -54.706 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -61.304 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: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -648.591314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.591314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.068408 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -190.705 Base-Backbone interact. energy: -0.803 local terms energy: -244.003207 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -44.496 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -579.453190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.001623 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.446 local terms energy: -244.871214 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -58.147 flat angles C4'-P-C4' energy: -67.342 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -592.941300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.941300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286885 (E_RNA) where: Base-Base interactions energy: -372.834 where: short stacking energy: -177.179 Base-Backbone interact. energy: -1.067 local terms energy: -219.386668 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -587.750717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.889929 (E_RNA) where: Base-Base interactions energy: -366.771 where: short stacking energy: -152.303 Base-Backbone interact. energy: -2.950 local terms energy: -219.169007 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -48.414 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -35.781 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: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1040.450708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.450708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.696662 (E_RNA) where: Base-Base interactions energy: -702.564 where: short stacking energy: -331.994 Base-Backbone interact. energy: -1.671 local terms energy: -336.461899 where: bonds (distance) C4'-P energy: -59.498 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -73.882 flat angles P-C4'-P energy: -48.858 tors. eta vs tors. theta energy: -91.202 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -983.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.075739 (E_RNA) where: Base-Base interactions energy: -644.979 where: short stacking energy: -289.167 Base-Backbone interact. energy: -1.859 local terms energy: -337.238111 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -68.836 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -81.424 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -914.811348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.811348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.261990 (E_RNA) where: Base-Base interactions energy: -611.006 where: short stacking energy: -289.008 Base-Backbone interact. energy: -0.644 local terms energy: -303.611702 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -57.414 flat angles C4'-P-C4' energy: -60.660 flat angles P-C4'-P energy: -47.499 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -865.050397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.050397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.831984 (E_RNA) where: Base-Base interactions energy: -561.592 where: short stacking energy: -267.744 Base-Backbone interact. energy: -1.820 local terms energy: -302.419817 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -63.517 flat angles C4'-P-C4' energy: -66.664 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -76.724 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: 241 Temperature: 1.100000 Total energy: -758.928790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.928790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.257602 (E_RNA) where: Base-Base interactions energy: -469.854 where: short stacking energy: -221.999 Base-Backbone interact. energy: 2.385 local terms energy: -291.788007 where: bonds (distance) C4'-P energy: -56.428 bonds (distance) P-C4' energy: -61.837 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -58.535 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -724.747137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.747137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.274918 (E_RNA) where: Base-Base interactions energy: -464.318 where: short stacking energy: -224.238 Base-Backbone interact. energy: -1.674 local terms energy: -259.282233 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -669.008675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.008675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.357626 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -203.511 Base-Backbone interact. energy: 1.643 local terms energy: -240.431908 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -49.458 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -569.573370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.573370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.101172 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -162.848 Base-Backbone interact. energy: 2.950 local terms energy: -216.040321 where: bonds (distance) C4'-P energy: -55.707 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -585.320916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.320916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.966085 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -167.348 Base-Backbone interact. energy: 2.232 local terms energy: -220.549358 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -58.151 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -589.237447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219717 (E_RNA) where: Base-Base interactions energy: -352.023 where: short stacking energy: -182.352 Base-Backbone interact. energy: -0.803 local terms energy: -238.394030 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1007.409716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.409716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.915670 (E_RNA) where: Base-Base interactions energy: -662.501 where: short stacking energy: -320.470 Base-Backbone interact. energy: -0.391 local terms energy: -345.024310 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -52.206 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -57.420 tors. eta vs tors. theta energy: -94.568 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -983.280024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.280024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.248365 (E_RNA) where: Base-Base interactions energy: -665.683 where: short stacking energy: -284.653 Base-Backbone interact. energy: 4.149 local terms energy: -322.714215 where: bonds (distance) C4'-P energy: -62.413 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -82.600 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -911.371901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.371901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.954916 (E_RNA) where: Base-Base interactions energy: -606.786 where: short stacking energy: -267.492 Base-Backbone interact. energy: -0.442 local terms energy: -304.727438 where: bonds (distance) C4'-P energy: -60.462 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -69.124 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -818.364195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.364195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.639521 (E_RNA) where: Base-Base interactions energy: -523.489 where: short stacking energy: -281.351 Base-Backbone interact. energy: 0.990 local terms energy: -296.140200 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -45.864 tors. eta vs tors. theta energy: -82.292 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -788.083014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.083014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.893887 (E_RNA) where: Base-Base interactions energy: -504.003 where: short stacking energy: -220.665 Base-Backbone interact. energy: -0.816 local terms energy: -284.074980 where: bonds (distance) C4'-P energy: -60.931 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -56.718 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: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -724.028845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.028845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.166300 (E_RNA) where: Base-Base interactions energy: -449.091 where: short stacking energy: -219.989 Base-Backbone interact. energy: -0.939 local terms energy: -274.136185 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -65.864 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -607.993758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.993758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.547420 (E_RNA) where: Base-Base interactions energy: -391.035 where: short stacking energy: -200.300 Base-Backbone interact. energy: -1.060 local terms energy: -217.451827 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -40.598 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -618.350391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.350391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.027115 (E_RNA) where: Base-Base interactions energy: -360.892 where: short stacking energy: -174.414 Base-Backbone interact. energy: -1.011 local terms energy: -257.123750 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -558.338257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.338257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966310 (E_RNA) where: Base-Base interactions energy: -329.562 where: short stacking energy: -141.081 Base-Backbone interact. energy: -1.824 local terms energy: -227.580359 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -553.276532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.276532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.983904 (E_RNA) where: Base-Base interactions energy: -339.783 where: short stacking energy: -170.251 Base-Backbone interact. energy: 2.240 local terms energy: -216.441459 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -34.687 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: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1028.859617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.859617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.066895 (E_RNA) where: Base-Base interactions energy: -678.385 where: short stacking energy: -314.419 Base-Backbone interact. energy: -0.576 local terms energy: -350.105682 where: bonds (distance) C4'-P energy: -67.953 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -69.809 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -95.075 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -983.662597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.662597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.083922 (E_RNA) where: Base-Base interactions energy: -651.201 where: short stacking energy: -285.586 Base-Backbone interact. energy: 0.248 local terms energy: -333.130613 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -45.662 tors. eta vs tors. theta energy: -92.224 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: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -940.315237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.315237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.093774 (E_RNA) where: Base-Base interactions energy: -622.318 where: short stacking energy: -280.276 Base-Backbone interact. energy: 1.010 local terms energy: -319.786490 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -74.356 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -82.043 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: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -820.844803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.844803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.095385 (E_RNA) where: Base-Base interactions energy: -524.355 where: short stacking energy: -262.823 Base-Backbone interact. energy: -0.308 local terms energy: -296.432330 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -59.131 flat angles C4'-P-C4' energy: -67.343 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -804.134183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.134183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.373720 (E_RNA) where: Base-Base interactions energy: -511.516 where: short stacking energy: -235.560 Base-Backbone interact. energy: -0.418 local terms energy: -292.439761 where: bonds (distance) C4'-P energy: -55.594 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -732.778491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.778491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.215075 (E_RNA) where: Base-Base interactions energy: -446.183 where: short stacking energy: -225.012 Base-Backbone interact. energy: -0.932 local terms energy: -286.100408 where: bonds (distance) C4'-P energy: -59.076 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -74.692 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -674.715083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.715083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.910845 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -178.936 Base-Backbone interact. energy: 0.209 local terms energy: -267.084389 where: bonds (distance) C4'-P energy: -58.853 bonds (distance) P-C4' energy: -60.397 flat angles C4'-P-C4' energy: -60.996 flat angles P-C4'-P energy: -44.621 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -656.736447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.736447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.973906 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -187.444 Base-Backbone interact. energy: -0.633 local terms energy: -251.136685 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -618.168881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.168881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.610963 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -193.515 Base-Backbone interact. energy: 3.275 local terms energy: -224.973944 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -61.159 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -572.499280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.499280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780932 (E_RNA) where: Base-Base interactions energy: -360.165 where: short stacking energy: -152.203 Base-Backbone interact. energy: -1.608 local terms energy: -211.007653 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -60.817 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -21.430 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1026.130160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.130160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.392531 (E_RNA) where: Base-Base interactions energy: -686.246 where: short stacking energy: -308.534 Base-Backbone interact. energy: -1.387 local terms energy: -338.759533 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -65.498 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -49.372 tors. eta vs tors. theta energy: -91.821 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -996.013327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.013327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.496049 (E_RNA) where: Base-Base interactions energy: -658.431 where: short stacking energy: -292.731 Base-Backbone interact. energy: 0.378 local terms energy: -338.443596 where: bonds (distance) C4'-P energy: -63.247 bonds (distance) P-C4' energy: -61.954 flat angles C4'-P-C4' energy: -73.855 flat angles P-C4'-P energy: -48.840 tors. eta vs tors. theta energy: -90.548 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -925.459703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.459703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.567390 (E_RNA) where: Base-Base interactions energy: -626.878 where: short stacking energy: -282.712 Base-Backbone interact. energy: -0.300 local terms energy: -298.389814 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -55.421 flat angles P-C4'-P energy: -46.450 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -825.037217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.037217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.427066 (E_RNA) where: Base-Base interactions energy: -543.090 where: short stacking energy: -240.974 Base-Backbone interact. energy: 0.286 local terms energy: -282.623468 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -48.444 tors. eta vs tors. theta energy: -64.123 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: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -748.889348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.889348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.008742 (E_RNA) where: Base-Base interactions energy: -477.992 where: short stacking energy: -227.813 Base-Backbone interact. energy: -0.027 local terms energy: -270.990200 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -60.774 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -748.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.600630 (E_RNA) where: Base-Base interactions energy: -485.622 where: short stacking energy: -239.504 Base-Backbone interact. energy: -1.218 local terms energy: -262.760186 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -63.802 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: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -654.033789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.033789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.368973 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -185.188 Base-Backbone interact. energy: -2.760 local terms energy: -233.639043 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -658.080407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.080407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.774180 (E_RNA) where: Base-Base interactions energy: -410.735 where: short stacking energy: -197.051 Base-Backbone interact. energy: -1.451 local terms energy: -246.588378 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -37.507 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -609.616154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.402598 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -172.549 Base-Backbone interact. energy: -3.080 local terms energy: -236.156370 where: bonds (distance) C4'-P energy: -60.712 bonds (distance) P-C4' energy: -59.093 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -539.555934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.296796 (E_RNA) where: Base-Base interactions energy: -324.747 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.103 local terms energy: -217.447411 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -53.213 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -20.821 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: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1036.676253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.676253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.821858 (E_RNA) where: Base-Base interactions energy: -681.229 where: short stacking energy: -301.330 Base-Backbone interact. energy: -2.229 local terms energy: -353.363705 where: bonds (distance) C4'-P energy: -65.994 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -75.362 flat angles P-C4'-P energy: -50.340 tors. eta vs tors. theta energy: -92.375 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -989.132249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.132249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.334011 (E_RNA) where: Base-Base interactions energy: -641.793 where: short stacking energy: -308.709 Base-Backbone interact. energy: 0.100 local terms energy: -347.640872 where: bonds (distance) C4'-P energy: -67.970 bonds (distance) P-C4' energy: -69.311 flat angles C4'-P-C4' energy: -69.848 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -903.605232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.605232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.806906 (E_RNA) where: Base-Base interactions energy: -588.606 where: short stacking energy: -269.344 Base-Backbone interact. energy: 0.365 local terms energy: -315.565926 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -65.092 flat angles C4'-P-C4' energy: -77.356 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -72.850 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -854.437619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.437619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.778656 (E_RNA) where: Base-Base interactions energy: -555.389 where: short stacking energy: -249.204 Base-Backbone interact. energy: -1.357 local terms energy: -298.032282 where: bonds (distance) C4'-P energy: -53.515 bonds (distance) P-C4' energy: -70.186 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -729.240626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.240626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.558750 (E_RNA) where: Base-Base interactions energy: -449.871 where: short stacking energy: -229.196 Base-Backbone interact. energy: -0.237 local terms energy: -279.450121 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -64.204 flat angles C4'-P-C4' energy: -59.950 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -737.267189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.267189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.873474 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -211.033 Base-Backbone interact. energy: -1.802 local terms energy: -275.779188 where: bonds (distance) C4'-P energy: -68.390 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -62.053 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -641.856211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.856211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.073101 (E_RNA) where: Base-Base interactions energy: -391.348 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.865 local terms energy: -249.859858 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -617.590623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.590623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.827033 (E_RNA) where: Base-Base interactions energy: -378.616 where: short stacking energy: -181.687 Base-Backbone interact. energy: -0.875 local terms energy: -238.335788 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -592.920953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358849 (E_RNA) where: Base-Base interactions energy: -361.420 where: short stacking energy: -178.537 Base-Backbone interact. energy: 0.766 local terms energy: -233.705515 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -37.999 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -565.351707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.351707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483554 (E_RNA) where: Base-Base interactions energy: -360.060 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.614 local terms energy: -205.809745 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -47.686 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -30.985 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: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1014.600583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.600583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.123296 (E_RNA) where: Base-Base interactions energy: -671.071 where: short stacking energy: -303.756 Base-Backbone interact. energy: -1.016 local terms energy: -343.036228 where: bonds (distance) C4'-P energy: -66.501 bonds (distance) P-C4' energy: -68.395 flat angles C4'-P-C4' energy: -69.575 flat angles P-C4'-P energy: -50.192 tors. eta vs tors. theta energy: -88.372 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -987.766329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.052773 (E_RNA) where: Base-Base interactions energy: -653.067 where: short stacking energy: -300.574 Base-Backbone interact. energy: -1.046 local terms energy: -333.940375 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -76.414 flat angles P-C4'-P energy: -55.896 tors. eta vs tors. theta energy: -91.184 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -913.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.455690 (E_RNA) where: Base-Base interactions energy: -593.203 where: short stacking energy: -276.076 Base-Backbone interact. energy: -1.736 local terms energy: -318.516204 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -72.130 flat angles C4'-P-C4' energy: -68.181 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -79.991 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -838.896965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.896965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.470514 (E_RNA) where: Base-Base interactions energy: -531.371 where: short stacking energy: -280.865 Base-Backbone interact. energy: -2.188 local terms energy: -305.911732 where: bonds (distance) C4'-P energy: -62.252 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -66.850 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -82.291 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: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -773.794972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.794972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.986413 (E_RNA) where: Base-Base interactions energy: -489.383 where: short stacking energy: -236.144 Base-Backbone interact. energy: -0.828 local terms energy: -283.774772 where: bonds (distance) C4'-P energy: -55.568 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -687.704499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.704499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.216710 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -215.986 Base-Backbone interact. energy: -2.672 local terms energy: -247.634278 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -671.409425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.409425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.869553 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -196.797 Base-Backbone interact. energy: -1.398 local terms energy: -270.571213 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -581.747374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467130 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -179.943 Base-Backbone interact. energy: -1.874 local terms energy: -203.826600 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -58.419 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -35.209 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: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -569.281717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.281717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.404680 (E_RNA) where: Base-Base interactions energy: -346.703 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.511 local terms energy: -223.191129 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -26.714 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: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -562.148135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525265 (E_RNA) where: Base-Base interactions energy: -354.990 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.602 local terms energy: -206.933459 where: bonds (distance) C4'-P energy: -53.468 bonds (distance) P-C4' energy: -66.415 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1010.174411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.174411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.540043 (E_RNA) where: Base-Base interactions energy: -666.529 where: short stacking energy: -314.732 Base-Backbone interact. energy: -0.675 local terms energy: -343.335962 where: bonds (distance) C4'-P energy: -58.208 bonds (distance) P-C4' energy: -69.632 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -99.084 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -974.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.581073 (E_RNA) where: Base-Base interactions energy: -636.484 where: short stacking energy: -296.992 Base-Backbone interact. energy: 0.877 local terms energy: -338.973454 where: bonds (distance) C4'-P energy: -65.810 bonds (distance) P-C4' energy: -69.999 flat angles C4'-P-C4' energy: -69.911 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -88.553 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -912.273571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.273571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.952923 (E_RNA) where: Base-Base interactions energy: -580.058 where: short stacking energy: -270.516 Base-Backbone interact. energy: -0.412 local terms energy: -333.483574 where: bonds (distance) C4'-P energy: -64.265 bonds (distance) P-C4' energy: -65.570 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -50.314 tors. eta vs tors. theta energy: -82.125 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -831.787649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.787649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.286965 (E_RNA) where: Base-Base interactions energy: -526.625 where: short stacking energy: -273.788 Base-Backbone interact. energy: -0.397 local terms energy: -305.264765 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -754.421915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.421915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.350982 (E_RNA) where: Base-Base interactions energy: -462.096 where: short stacking energy: -235.094 Base-Backbone interact. energy: -0.644 local terms energy: -292.611584 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -64.842 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -697.033847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.033847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.367378 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -206.940 Base-Backbone interact. energy: -1.688 local terms energy: -261.852760 where: bonds (distance) C4'-P energy: -57.195 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -661.758949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.758949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.131783 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -191.276 Base-Backbone interact. energy: 3.962 local terms energy: -264.517705 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -607.019109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.019109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.314542 (E_RNA) where: Base-Base interactions energy: -372.416 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.431 local terms energy: -239.468300 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -565.028506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.406391 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -170.871 Base-Backbone interact. energy: 0.245 local terms energy: -205.516036 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -53.946 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -546.354894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.354894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.736050 (E_RNA) where: Base-Base interactions energy: -344.561 where: short stacking energy: -155.970 Base-Backbone interact. energy: -1.850 local terms energy: -200.324968 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1024.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.567634 (E_RNA) where: Base-Base interactions energy: -670.062 where: short stacking energy: -307.613 Base-Backbone interact. energy: -0.925 local terms energy: -353.581059 where: bonds (distance) C4'-P energy: -65.104 bonds (distance) P-C4' energy: -71.541 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -48.414 tors. eta vs tors. theta energy: -94.628 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -963.971695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.262226 (E_RNA) where: Base-Base interactions energy: -633.622 where: short stacking energy: -288.870 Base-Backbone interact. energy: -0.371 local terms energy: -330.269484 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -88.745 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -933.935880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.935880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.184798 (E_RNA) where: Base-Base interactions energy: -613.185 where: short stacking energy: -296.101 Base-Backbone interact. energy: 2.377 local terms energy: -323.375858 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -69.496 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -92.745 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -818.034386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.034386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.523851 (E_RNA) where: Base-Base interactions energy: -525.610 where: short stacking energy: -262.483 Base-Backbone interact. energy: -2.532 local terms energy: -290.382370 where: bonds (distance) C4'-P energy: -59.657 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -81.344 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -747.788063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.788063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.041727 (E_RNA) where: Base-Base interactions energy: -467.003 where: short stacking energy: -216.048 Base-Backbone interact. energy: 2.117 local terms energy: -283.155594 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -60.581 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -42.053 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -747.466873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.466873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.751241 (E_RNA) where: Base-Base interactions energy: -489.432 where: short stacking energy: -228.996 Base-Backbone interact. energy: 0.615 local terms energy: -258.934748 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -690.983124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.983124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.507844 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -209.238 Base-Backbone interact. energy: -1.196 local terms energy: -252.943763 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -52.470 flat angles C4'-P-C4' energy: -54.769 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -603.198335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.198335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970688 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -192.958 Base-Backbone interact. energy: -1.426 local terms energy: -219.328828 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -586.746278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031152 (E_RNA) where: Base-Base interactions energy: -355.312 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.806 local terms energy: -230.913924 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -51.756 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -556.309063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.309063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171621 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.647 local terms energy: -194.055395 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -51.440 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -21.628 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1019.944603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.944603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.021274 (E_RNA) where: Base-Base interactions energy: -667.611 where: short stacking energy: -323.860 Base-Backbone interact. energy: -0.236 local terms energy: -352.174208 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -71.805 flat angles C4'-P-C4' energy: -78.352 flat angles P-C4'-P energy: -42.964 tors. eta vs tors. theta energy: -96.891 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -995.842953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.842953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.454392 (E_RNA) where: Base-Base interactions energy: -657.447 where: short stacking energy: -316.824 Base-Backbone interact. energy: -1.355 local terms energy: -337.652611 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -63.974 flat angles C4'-P-C4' energy: -75.654 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -95.569 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -909.939911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.939911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.136870 (E_RNA) where: Base-Base interactions energy: -570.195 where: short stacking energy: -286.067 Base-Backbone interact. energy: -1.291 local terms energy: -338.650810 where: bonds (distance) C4'-P energy: -72.381 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -71.259 flat angles P-C4'-P energy: -38.265 tors. eta vs tors. theta energy: -98.097 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -756.439771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.439771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.619926 (E_RNA) where: Base-Base interactions energy: -464.510 where: short stacking energy: -228.851 Base-Backbone interact. energy: -0.914 local terms energy: -291.196054 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -741.225426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.225426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.020941 (E_RNA) where: Base-Base interactions energy: -459.592 where: short stacking energy: -228.651 Base-Backbone interact. energy: -1.912 local terms energy: -280.516851 where: bonds (distance) C4'-P energy: -66.033 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -739.363299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.363299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.786531 (E_RNA) where: Base-Base interactions energy: -479.892 where: short stacking energy: -222.002 Base-Backbone interact. energy: 2.886 local terms energy: -262.780689 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -60.144 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -59.718 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -694.731775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.731775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.971668 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -180.014 Base-Backbone interact. energy: -2.484 local terms energy: -263.743161 where: bonds (distance) C4'-P energy: -58.611 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -581.552601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.003681 (E_RNA) where: Base-Base interactions energy: -352.706 where: short stacking energy: -166.000 Base-Backbone interact. energy: -2.144 local terms energy: -227.154131 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -618.554157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.554157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.224538 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -185.958 Base-Backbone interact. energy: 0.908 local terms energy: -226.814182 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -61.417 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -50.883 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -547.286579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.286579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.890424 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -156.766 Base-Backbone interact. energy: 0.331 local terms energy: -210.535393 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1011.736502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.736502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.143696 (E_RNA) where: Base-Base interactions energy: -671.568 where: short stacking energy: -307.242 Base-Backbone interact. energy: -2.322 local terms energy: -338.253553 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -57.328 flat angles C4'-P-C4' energy: -70.590 flat angles P-C4'-P energy: -50.581 tors. eta vs tors. theta energy: -93.237 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -982.971341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.971341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.497388 (E_RNA) where: Base-Base interactions energy: -652.955 where: short stacking energy: -299.279 Base-Backbone interact. energy: -2.740 local terms energy: -327.802671 where: bonds (distance) C4'-P energy: -56.676 bonds (distance) P-C4' energy: -61.843 flat angles C4'-P-C4' energy: -73.060 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -809.930345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.930345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.171395 (E_RNA) where: Base-Base interactions energy: -513.664 where: short stacking energy: -252.947 Base-Backbone interact. energy: -1.459 local terms energy: -295.047868 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -860.992740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.386030 (E_RNA) where: Base-Base interactions energy: -550.091 where: short stacking energy: -279.834 Base-Backbone interact. energy: 2.587 local terms energy: -313.881767 where: bonds (distance) C4'-P energy: -65.168 bonds (distance) P-C4' energy: -60.782 flat angles C4'-P-C4' energy: -66.053 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -80.906 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -740.509477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.509477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.888325 (E_RNA) where: Base-Base interactions energy: -467.223 where: short stacking energy: -212.399 Base-Backbone interact. energy: 0.198 local terms energy: -273.863068 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -61.697 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -712.309942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.309942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.911604 (E_RNA) where: Base-Base interactions energy: -462.003 where: short stacking energy: -205.146 Base-Backbone interact. energy: -0.219 local terms energy: -250.689274 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -56.987 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -56.670 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: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -673.157947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.157947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.646810 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -206.269 Base-Backbone interact. energy: -0.061 local terms energy: -250.750199 where: bonds (distance) C4'-P energy: -49.224 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -43.404 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -587.989022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289452 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -162.937 Base-Backbone interact. energy: -1.454 local terms energy: -207.431771 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -53.889 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -602.940233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.940233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.283513 (E_RNA) where: Base-Base interactions energy: -380.195 where: short stacking energy: -163.345 Base-Backbone interact. energy: 1.132 local terms energy: -224.219981 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -52.937 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -558.134367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436184 (E_RNA) where: Base-Base interactions energy: -355.739 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.529 local terms energy: -202.168022 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1012.112265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.112265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.539984 (E_RNA) where: Base-Base interactions energy: -670.639 where: short stacking energy: -289.947 Base-Backbone interact. energy: -2.313 local terms energy: -339.588077 where: bonds (distance) C4'-P energy: -49.689 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -59.648 tors. eta vs tors. theta energy: -88.554 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -974.394493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.394493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.604278 (E_RNA) where: Base-Base interactions energy: -661.134 where: short stacking energy: -311.654 Base-Backbone interact. energy: -0.366 local terms energy: -313.104408 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -62.793 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -831.114913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.114913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.397885 (E_RNA) where: Base-Base interactions energy: -529.500 where: short stacking energy: -263.676 Base-Backbone interact. energy: -1.011 local terms energy: -301.886953 where: bonds (distance) C4'-P energy: -61.754 bonds (distance) P-C4' energy: -68.554 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -74.414 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: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -865.830787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.830787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.080415 (E_RNA) where: Base-Base interactions energy: -571.681 where: short stacking energy: -262.259 Base-Backbone interact. energy: -0.543 local terms energy: -293.856068 where: bonds (distance) C4'-P energy: -61.465 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -766.420289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.420289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.836661 (E_RNA) where: Base-Base interactions energy: -475.042 where: short stacking energy: -229.831 Base-Backbone interact. energy: -0.945 local terms energy: -290.849439 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -66.431 flat angles P-C4'-P energy: -51.098 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -702.878351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.878351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.394385 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -213.504 Base-Backbone interact. energy: 0.932 local terms energy: -281.987945 where: bonds (distance) C4'-P energy: -54.872 bonds (distance) P-C4' energy: -57.677 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -78.773 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -682.599276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.599276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.793193 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -207.564 Base-Backbone interact. energy: -1.464 local terms energy: -248.850129 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -59.350 flat angles P-C4'-P energy: -42.304 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -622.781247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.781247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.549104 (E_RNA) where: Base-Base interactions energy: -391.548 where: short stacking energy: -173.121 Base-Backbone interact. energy: 0.374 local terms energy: -232.374713 where: bonds (distance) C4'-P energy: -56.212 bonds (distance) P-C4' energy: -50.782 flat angles C4'-P-C4' energy: -54.358 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -559.434958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.812986 (E_RNA) where: Base-Base interactions energy: -346.336 where: short stacking energy: -157.061 Base-Backbone interact. energy: -1.749 local terms energy: -212.727987 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -43.173 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -572.083872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223283 (E_RNA) where: Base-Base interactions energy: -358.942 where: short stacking energy: -154.903 Base-Backbone interact. energy: 1.115 local terms energy: -214.396398 where: bonds (distance) C4'-P energy: -52.599 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -49.818 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1044.750504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.750504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.161750 (E_RNA) where: Base-Base interactions energy: -708.157 where: short stacking energy: -308.777 Base-Backbone interact. energy: -0.403 local terms energy: -336.601790 where: bonds (distance) C4'-P energy: -60.944 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -70.146 flat angles P-C4'-P energy: -47.226 tors. eta vs tors. theta energy: -103.041 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -994.939664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.939664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.006139 (E_RNA) where: Base-Base interactions energy: -658.124 where: short stacking energy: -299.931 Base-Backbone interact. energy: -0.953 local terms energy: -335.929439 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -67.383 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -89.698 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -924.509338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.509338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.853947 (E_RNA) where: Base-Base interactions energy: -595.247 where: short stacking energy: -283.673 Base-Backbone interact. energy: -1.755 local terms energy: -327.852020 where: bonds (distance) C4'-P energy: -69.378 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -68.114 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -81.614 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -791.108700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.108700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.460694 (E_RNA) where: Base-Base interactions energy: -507.920 where: short stacking energy: -259.595 Base-Backbone interact. energy: -0.267 local terms energy: -285.273379 where: bonds (distance) C4'-P energy: -55.352 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -761.557770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.557770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.795609 (E_RNA) where: Base-Base interactions energy: -487.277 where: short stacking energy: -233.764 Base-Backbone interact. energy: -0.817 local terms energy: -273.702067 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -694.150622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.150622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.793566 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -202.643 Base-Backbone interact. energy: 0.003 local terms energy: -279.307647 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -65.859 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -704.413555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.413555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.960661 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -201.500 Base-Backbone interact. energy: -1.529 local terms energy: -263.743647 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -617.044305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.044305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.489003 (E_RNA) where: Base-Base interactions energy: -388.180 where: short stacking energy: -184.771 Base-Backbone interact. energy: -1.151 local terms energy: -228.158049 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -594.367740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.712255 (E_RNA) where: Base-Base interactions energy: -365.291 where: short stacking energy: -145.117 Base-Backbone interact. energy: -1.561 local terms energy: -227.860207 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -55.314 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -548.651635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920254 (E_RNA) where: Base-Base interactions energy: -354.072 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.027 local terms energy: -195.820905 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -32.208 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1035.728344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.728344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.097974 (E_RNA) where: Base-Base interactions energy: -687.911 where: short stacking energy: -290.233 Base-Backbone interact. energy: -0.676 local terms energy: -347.511403 where: bonds (distance) C4'-P energy: -67.832 bonds (distance) P-C4' energy: -65.237 flat angles C4'-P-C4' energy: -75.122 flat angles P-C4'-P energy: -50.567 tors. eta vs tors. theta energy: -88.753 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -993.305503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.305503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.552533 (E_RNA) where: Base-Base interactions energy: -669.229 where: short stacking energy: -296.178 Base-Backbone interact. energy: -1.129 local terms energy: -323.195036 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -62.571 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -90.107 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -922.539410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.539410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.931369 (E_RNA) where: Base-Base interactions energy: -595.983 where: short stacking energy: -301.815 Base-Backbone interact. energy: 1.856 local terms energy: -328.803732 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -68.012 flat angles C4'-P-C4' energy: -68.803 flat angles P-C4'-P energy: -45.756 tors. eta vs tors. theta energy: -90.210 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -804.942875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.942875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.467613 (E_RNA) where: Base-Base interactions energy: -514.455 where: short stacking energy: -237.178 Base-Backbone interact. energy: -1.812 local terms energy: -289.201507 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -65.256 flat angles C4'-P-C4' energy: -66.897 flat angles P-C4'-P energy: -44.498 tors. eta vs tors. theta energy: -59.202 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -770.910092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.910092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.505938 (E_RNA) where: Base-Base interactions energy: -501.543 where: short stacking energy: -226.169 Base-Backbone interact. energy: -0.232 local terms energy: -269.731229 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -730.454561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.454561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.909288 (E_RNA) where: Base-Base interactions energy: -460.959 where: short stacking energy: -231.995 Base-Backbone interact. energy: -1.752 local terms energy: -268.198652 where: bonds (distance) C4'-P energy: -48.381 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -69.326 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -672.708362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.708362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.304476 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -202.466 Base-Backbone interact. energy: -0.912 local terms energy: -275.423483 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -58.763 flat angles C4'-P-C4' energy: -64.496 flat angles P-C4'-P energy: -38.645 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -628.026953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.026953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.284574 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -186.317 Base-Backbone interact. energy: -1.698 local terms energy: -230.654792 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -577.945506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.479478 (E_RNA) where: Base-Base interactions energy: -353.194 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.305 local terms energy: -224.980496 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -540.380378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.380378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105449 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.629 local terms energy: -208.364655 where: bonds (distance) C4'-P energy: -59.837 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -12.959 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: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1059.681686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.681686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.994622 (E_RNA) where: Base-Base interactions energy: -726.111 where: short stacking energy: -312.202 Base-Backbone interact. energy: -1.028 local terms energy: -332.855813 where: bonds (distance) C4'-P energy: -53.437 bonds (distance) P-C4' energy: -68.544 flat angles C4'-P-C4' energy: -70.218 flat angles P-C4'-P energy: -38.725 tors. eta vs tors. theta energy: -101.930 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1000.580529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.580529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.236242 (E_RNA) where: Base-Base interactions energy: -672.662 where: short stacking energy: -322.510 Base-Backbone interact. energy: -0.464 local terms energy: -328.110792 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -64.304 flat angles C4'-P-C4' energy: -67.538 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -95.466 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: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -913.588584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.588584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.865044 (E_RNA) where: Base-Base interactions energy: -614.006 where: short stacking energy: -285.558 Base-Backbone interact. energy: 0.156 local terms energy: -300.014723 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -44.317 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -818.314047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.314047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.543273 (E_RNA) where: Base-Base interactions energy: -532.406 where: short stacking energy: -247.442 Base-Backbone interact. energy: -0.057 local terms energy: -286.080931 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -47.464 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -781.232032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.232032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.595835 (E_RNA) where: Base-Base interactions energy: -483.052 where: short stacking energy: -230.885 Base-Backbone interact. energy: -0.056 local terms energy: -298.487214 where: bonds (distance) C4'-P energy: -60.741 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -78.568 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -715.093581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.093581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.737171 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -211.118 Base-Backbone interact. energy: 0.444 local terms energy: -274.040862 where: bonds (distance) C4'-P energy: -63.164 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -68.521 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -53.769 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: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -671.803596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.803596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.535603 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -190.795 Base-Backbone interact. energy: -1.141 local terms energy: -253.952241 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -44.342 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -629.197989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.197989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.360542 (E_RNA) where: Base-Base interactions energy: -397.167 where: short stacking energy: -184.579 Base-Backbone interact. energy: -0.961 local terms energy: -231.232881 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -599.372162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.372162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.510227 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -163.347 Base-Backbone interact. energy: 1.243 local terms energy: -236.309792 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 3.138 (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: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -555.547783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.466645 (E_RNA) where: Base-Base interactions energy: -354.309 where: short stacking energy: -155.126 Base-Backbone interact. energy: -2.191 local terms energy: -199.966534 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1049.268590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.268590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.560096 (E_RNA) where: Base-Base interactions energy: -705.962 where: short stacking energy: -317.478 Base-Backbone interact. energy: -1.109 local terms energy: -342.488444 where: bonds (distance) C4'-P energy: -63.995 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -48.216 tors. eta vs tors. theta energy: -101.639 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1026.294441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.917958 (E_RNA) where: Base-Base interactions energy: -694.313 where: short stacking energy: -307.013 Base-Backbone interact. energy: -0.526 local terms energy: -332.079344 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -74.443 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -86.270 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -916.731033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.731033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.291855 (E_RNA) where: Base-Base interactions energy: -595.696 where: short stacking energy: -301.432 Base-Backbone interact. energy: -1.157 local terms energy: -320.438764 where: bonds (distance) C4'-P energy: -63.477 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -85.063 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -817.361685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.361685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.773018 (E_RNA) where: Base-Base interactions energy: -540.131 where: short stacking energy: -247.157 Base-Backbone interact. energy: 0.386 local terms energy: -278.027946 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -60.540 flat angles C4'-P-C4' energy: -55.497 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -770.724512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.724512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.043810 (E_RNA) where: Base-Base interactions energy: -483.277 where: short stacking energy: -231.900 Base-Backbone interact. energy: 1.363 local terms energy: -289.130086 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -67.181 flat angles P-C4'-P energy: -51.406 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -696.585981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.585981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.876232 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -197.066 Base-Backbone interact. energy: -1.463 local terms energy: -258.250296 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -50.099 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -53.865 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -675.349393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.349393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.741838 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -206.759 Base-Backbone interact. energy: 2.908 local terms energy: -249.825584 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -50.260 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: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -608.387353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118374 (E_RNA) where: Base-Base interactions energy: -373.032 where: short stacking energy: -176.863 Base-Backbone interact. energy: -0.874 local terms energy: -235.212052 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -630.862351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.862351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.291060 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -170.840 Base-Backbone interact. energy: -1.064 local terms energy: -242.889374 where: bonds (distance) C4'-P energy: -48.839 bonds (distance) P-C4' energy: -56.796 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -44.624 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: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -549.321277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.321277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782345 (E_RNA) where: Base-Base interactions energy: -352.138 where: short stacking energy: -156.359 Base-Backbone interact. energy: -2.425 local terms energy: -196.219460 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1054.233393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.233393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.183742 (E_RNA) where: Base-Base interactions energy: -699.848 where: short stacking energy: -301.666 Base-Backbone interact. energy: -1.783 local terms energy: -353.553005 where: bonds (distance) C4'-P energy: -70.223 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -98.479 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: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -998.392058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.392058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.633708 (E_RNA) where: Base-Base interactions energy: -690.156 where: short stacking energy: -319.933 Base-Backbone interact. energy: -0.627 local terms energy: -307.850645 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -70.292 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -100.116 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -953.907668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.907668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.068509 (E_RNA) where: Base-Base interactions energy: -631.892 where: short stacking energy: -280.433 Base-Backbone interact. energy: 1.072 local terms energy: -323.248986 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -67.537 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -84.862 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -813.346092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.346092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.617710 (E_RNA) where: Base-Base interactions energy: -514.961 where: short stacking energy: -259.965 Base-Backbone interact. energy: -0.677 local terms energy: -297.979542 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -55.663 flat angles C4'-P-C4' energy: -65.838 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -761.563868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.563868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.289125 (E_RNA) where: Base-Base interactions energy: -466.856 where: short stacking energy: -255.535 Base-Backbone interact. energy: -1.014 local terms energy: -294.418922 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -68.277 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -71.027 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -685.951664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.951664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.698570 (E_RNA) where: Base-Base interactions energy: -415.342 where: short stacking energy: -188.132 Base-Backbone interact. energy: -2.380 local terms energy: -268.976295 where: bonds (distance) C4'-P energy: -52.270 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -68.602 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -45.684 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -687.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.632075 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -200.854 Base-Backbone interact. energy: 1.181 local terms energy: -257.882104 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -53.091 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -638.369675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.369675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.056376 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -161.476 Base-Backbone interact. energy: -2.660 local terms energy: -244.609388 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -63.616 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -40.073 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: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -634.245484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.245484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.216914 (E_RNA) where: Base-Base interactions energy: -389.051 where: short stacking energy: -189.634 Base-Backbone interact. energy: 0.547 local terms energy: -246.712841 where: bonds (distance) C4'-P energy: -60.587 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -50.589 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -561.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.675190 (E_RNA) where: Base-Base interactions energy: -362.007 where: short stacking energy: -183.386 Base-Backbone interact. energy: 0.646 local terms energy: -200.314370 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1057.223272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.223272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.236825 (E_RNA) where: Base-Base interactions energy: -710.234 where: short stacking energy: -324.179 Base-Backbone interact. energy: -0.665 local terms energy: -347.338660 where: bonds (distance) C4'-P energy: -68.961 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -73.211 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -100.365 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -993.986169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.986169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.444014 (E_RNA) where: Base-Base interactions energy: -646.683 where: short stacking energy: -307.558 Base-Backbone interact. energy: -1.201 local terms energy: -346.559306 where: bonds (distance) C4'-P energy: -64.358 bonds (distance) P-C4' energy: -64.662 flat angles C4'-P-C4' energy: -72.891 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -94.950 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -955.242402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.242402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.439429 (E_RNA) where: Base-Base interactions energy: -619.472 where: short stacking energy: -288.325 Base-Backbone interact. energy: -2.372 local terms energy: -333.594920 where: bonds (distance) C4'-P energy: -68.794 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -49.928 tors. eta vs tors. theta energy: -85.929 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -811.710090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.710090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.207450 (E_RNA) where: Base-Base interactions energy: -514.946 where: short stacking energy: -231.758 Base-Backbone interact. energy: -0.230 local terms energy: -297.031998 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -54.920 flat angles C4'-P-C4' energy: -61.454 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -723.103729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.103729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.447753 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -212.474 Base-Backbone interact. energy: -2.616 local terms energy: -272.145394 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -693.279071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.279071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.308925 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -210.235 Base-Backbone interact. energy: -1.731 local terms energy: -281.782273 where: bonds (distance) C4'-P energy: -60.348 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -59.801 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: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -674.985244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.985244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.301012 (E_RNA) where: Base-Base interactions energy: -445.218 where: short stacking energy: -216.922 Base-Backbone interact. energy: -1.374 local terms energy: -228.708554 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -624.236630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.236630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.214568 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -177.515 Base-Backbone interact. energy: 1.119 local terms energy: -245.778196 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -62.020 flat angles C4'-P-C4' energy: -51.535 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -50.464 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: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -622.330146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.330146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.919749 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -198.750 Base-Backbone interact. energy: -1.466 local terms energy: -221.499028 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -517.328599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.328599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293834 (E_RNA) where: Base-Base interactions energy: -322.723 where: short stacking energy: -138.288 Base-Backbone interact. energy: 4.871 local terms energy: -200.441714 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -56.994 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1057.142769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.142769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.456543 (E_RNA) where: Base-Base interactions energy: -715.894 where: short stacking energy: -319.184 Base-Backbone interact. energy: -1.091 local terms energy: -340.471647 where: bonds (distance) C4'-P energy: -57.122 bonds (distance) P-C4' energy: -63.962 flat angles C4'-P-C4' energy: -73.871 flat angles P-C4'-P energy: -48.716 tors. eta vs tors. theta energy: -96.800 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -986.173303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.173303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.953598 (E_RNA) where: Base-Base interactions energy: -657.488 where: short stacking energy: -293.932 Base-Backbone interact. energy: -3.127 local terms energy: -326.338337 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -68.595 flat angles C4'-P-C4' energy: -65.718 flat angles P-C4'-P energy: -51.534 tors. eta vs tors. theta energy: -79.373 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -946.047787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.047787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.188963 (E_RNA) where: Base-Base interactions energy: -621.137 where: short stacking energy: -310.284 Base-Backbone interact. energy: 1.904 local terms energy: -326.955657 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -70.614 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -90.534 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -801.764930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.764930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.067406 (E_RNA) where: Base-Base interactions energy: -494.437 where: short stacking energy: -234.972 Base-Backbone interact. energy: 0.259 local terms energy: -307.889717 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -57.416 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -66.162 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -782.974570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.974570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.121976 (E_RNA) where: Base-Base interactions energy: -499.099 where: short stacking energy: -251.458 Base-Backbone interact. energy: -0.078 local terms energy: -283.944989 where: bonds (distance) C4'-P energy: -63.105 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -66.887 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -691.203289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.203289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.476972 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -195.431 Base-Backbone interact. energy: 1.553 local terms energy: -280.801155 where: bonds (distance) C4'-P energy: -67.586 bonds (distance) P-C4' energy: -66.142 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -706.541232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.541232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.775061 (E_RNA) where: Base-Base interactions energy: -458.334 where: short stacking energy: -230.547 Base-Backbone interact. energy: 0.277 local terms energy: -248.718314 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -56.093 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -37.434 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -613.528205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.528205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.565564 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -182.173 Base-Backbone interact. energy: 3.950 local terms energy: -246.424355 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -627.259320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.259320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.234122 (E_RNA) where: Base-Base interactions energy: -391.283 where: short stacking energy: -177.729 Base-Backbone interact. energy: 4.705 local terms energy: -241.655717 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -51.463 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: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -528.082591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.082591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593002 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -134.404 Base-Backbone interact. energy: -0.592 local terms energy: -203.141051 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1063.424788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.424788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.524317 (E_RNA) where: Base-Base interactions energy: -706.772 where: short stacking energy: -327.154 Base-Backbone interact. energy: -1.445 local terms energy: -355.307359 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -64.054 flat angles C4'-P-C4' energy: -76.544 flat angles P-C4'-P energy: -49.818 tors. eta vs tors. theta energy: -96.226 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -997.640890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.640890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.226690 (E_RNA) where: Base-Base interactions energy: -676.977 where: short stacking energy: -307.267 Base-Backbone interact. energy: -1.608 local terms energy: -319.642022 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -88.889 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -943.131820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.131820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.283513 (E_RNA) where: Base-Base interactions energy: -627.498 where: short stacking energy: -310.438 Base-Backbone interact. energy: -0.724 local terms energy: -315.061537 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -92.408 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -833.236465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.236465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.305565 (E_RNA) where: Base-Base interactions energy: -535.825 where: short stacking energy: -262.227 Base-Backbone interact. energy: -0.895 local terms energy: -296.585585 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -67.511 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -74.021 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -787.516896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.516896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.682471 (E_RNA) where: Base-Base interactions energy: -497.818 where: short stacking energy: -241.476 Base-Backbone interact. energy: 1.286 local terms energy: -292.150905 where: bonds (distance) C4'-P energy: -56.615 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -67.696 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -729.652776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.652776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.118486 (E_RNA) where: Base-Base interactions energy: -471.774 where: short stacking energy: -218.031 Base-Backbone interact. energy: -0.192 local terms energy: -258.152946 where: bonds (distance) C4'-P energy: -59.068 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -67.045 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -655.867357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.867357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.501627 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -187.296 Base-Backbone interact. energy: -1.008 local terms energy: -250.531014 where: bonds (distance) C4'-P energy: -57.151 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -58.682 flat angles P-C4'-P energy: -38.402 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -618.876669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.876669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.429145 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -188.651 Base-Backbone interact. energy: 2.628 local terms energy: -239.934192 where: bonds (distance) C4'-P energy: -47.847 bonds (distance) P-C4' energy: -62.308 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -579.636718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742596 (E_RNA) where: Base-Base interactions energy: -360.587 where: short stacking energy: -172.517 Base-Backbone interact. energy: -1.345 local terms energy: -218.809980 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -31.222 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -549.728207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.728207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782710 (E_RNA) where: Base-Base interactions energy: -335.202 where: short stacking energy: -149.700 Base-Backbone interact. energy: 2.632 local terms energy: -218.212733 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -56.153 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -21.552 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: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1017.562211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.562211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.177126 (E_RNA) where: Base-Base interactions energy: -684.540 where: short stacking energy: -314.400 Base-Backbone interact. energy: 0.445 local terms energy: -334.082242 where: bonds (distance) C4'-P energy: -65.134 bonds (distance) P-C4' energy: -67.973 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -88.610 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1022.418429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.418429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.662846 (E_RNA) where: Base-Base interactions energy: -669.029 where: short stacking energy: -308.255 Base-Backbone interact. energy: -0.783 local terms energy: -352.851476 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -73.650 flat angles C4'-P-C4' energy: -67.634 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -98.096 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -917.209706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.209706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.586437 (E_RNA) where: Base-Base interactions energy: -587.675 where: short stacking energy: -296.722 Base-Backbone interact. energy: -0.029 local terms energy: -329.882308 where: bonds (distance) C4'-P energy: -59.774 bonds (distance) P-C4' energy: -60.033 flat angles C4'-P-C4' energy: -75.410 flat angles P-C4'-P energy: -41.057 tors. eta vs tors. theta energy: -93.609 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -826.669991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.669991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.210727 (E_RNA) where: Base-Base interactions energy: -534.449 where: short stacking energy: -250.262 Base-Backbone interact. energy: -2.669 local terms energy: -290.092170 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -62.635 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -75.195 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -782.864025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.864025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.102881 (E_RNA) where: Base-Base interactions energy: -490.905 where: short stacking energy: -237.108 Base-Backbone interact. energy: -1.929 local terms energy: -290.268915 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -66.926 flat angles P-C4'-P energy: -42.793 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -725.286516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.286516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.576014 (E_RNA) where: Base-Base interactions energy: -456.346 where: short stacking energy: -210.303 Base-Backbone interact. energy: -0.542 local terms energy: -268.687416 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -47.707 tors. eta vs tors. theta energy: -56.759 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -684.308999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.308999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.541327 (E_RNA) where: Base-Base interactions energy: -428.593 where: short stacking energy: -201.418 Base-Backbone interact. energy: 2.608 local terms energy: -258.556767 where: bonds (distance) C4'-P energy: -53.641 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -628.107038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.107038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.638891 (E_RNA) where: Base-Base interactions energy: -384.332 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.974 local terms energy: -243.332991 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -64.633 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -591.491189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334017 (E_RNA) where: Base-Base interactions energy: -369.656 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.970 local terms energy: -221.708667 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -46.961 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -550.473141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.473141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863018 (E_RNA) where: Base-Base interactions energy: -331.093 where: short stacking energy: -145.792 Base-Backbone interact. energy: 4.053 local terms energy: -223.822815 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -59.770 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -28.722 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: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1043.793950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.793950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.639500 (E_RNA) where: Base-Base interactions energy: -698.046 where: short stacking energy: -329.923 Base-Backbone interact. energy: 0.052 local terms energy: -346.645892 where: bonds (distance) C4'-P energy: -70.279 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -51.642 tors. eta vs tors. theta energy: -99.484 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1013.933825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.933825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.466007 (E_RNA) where: Base-Base interactions energy: -666.838 where: short stacking energy: -314.211 Base-Backbone interact. energy: 1.331 local terms energy: -348.959224 where: bonds (distance) C4'-P energy: -67.816 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -102.345 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -929.647945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.647945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.015069 (E_RNA) where: Base-Base interactions energy: -615.205 where: short stacking energy: -277.923 Base-Backbone interact. energy: 0.184 local terms energy: -314.994513 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -63.177 flat angles C4'-P-C4' energy: -68.643 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -827.341876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.341876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.618496 (E_RNA) where: Base-Base interactions energy: -521.324 where: short stacking energy: -246.536 Base-Backbone interact. energy: -1.516 local terms energy: -304.777609 where: bonds (distance) C4'-P energy: -70.523 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -735.847377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.847377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.206841 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -218.049 Base-Backbone interact. energy: 0.639 local terms energy: -283.104574 where: bonds (distance) C4'-P energy: -66.518 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -716.423677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.423677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.695375 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -212.863 Base-Backbone interact. energy: -0.945 local terms energy: -275.032489 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -59.658 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -49.141 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: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -703.389760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.389760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.862036 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -223.212 Base-Backbone interact. energy: -0.332 local terms energy: -275.701223 where: bonds (distance) C4'-P energy: -60.288 bonds (distance) P-C4' energy: -55.286 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -47.555 tors. eta vs tors. theta energy: -48.930 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -614.401958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.401958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.876298 (E_RNA) where: Base-Base interactions energy: -375.924 where: short stacking energy: -168.135 Base-Backbone interact. energy: -2.062 local terms energy: -236.889907 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -53.192 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -598.891986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.891986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.941046 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -188.273 Base-Backbone interact. energy: -0.008 local terms energy: -230.194138 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -549.695899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497074 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -157.039 Base-Backbone interact. energy: -1.218 local terms energy: -195.776085 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1024.290536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.290536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.858029 (E_RNA) where: Base-Base interactions energy: -683.933 where: short stacking energy: -321.469 Base-Backbone interact. energy: -0.622 local terms energy: -340.302361 where: bonds (distance) C4'-P energy: -47.848 bonds (distance) P-C4' energy: -72.657 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -53.867 tors. eta vs tors. theta energy: -91.132 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -983.169237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.169237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.241531 (E_RNA) where: Base-Base interactions energy: -644.759 where: short stacking energy: -306.525 Base-Backbone interact. energy: -0.581 local terms energy: -337.901391 where: bonds (distance) C4'-P energy: -61.809 bonds (distance) P-C4' energy: -63.511 flat angles C4'-P-C4' energy: -72.493 flat angles P-C4'-P energy: -47.405 tors. eta vs tors. theta energy: -92.683 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -932.311594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.311594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.834781 (E_RNA) where: Base-Base interactions energy: -618.156 where: short stacking energy: -284.951 Base-Backbone interact. energy: -0.496 local terms energy: -314.182982 where: bonds (distance) C4'-P energy: -59.922 bonds (distance) P-C4' energy: -68.629 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -72.843 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -853.328184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.328184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.507858 (E_RNA) where: Base-Base interactions energy: -539.475 where: short stacking energy: -233.974 Base-Backbone interact. energy: -1.699 local terms energy: -312.333565 where: bonds (distance) C4'-P energy: -64.967 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -65.491 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -774.536179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.536179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.488786 (E_RNA) where: Base-Base interactions energy: -488.595 where: short stacking energy: -236.910 Base-Backbone interact. energy: -1.599 local terms energy: -285.294995 where: bonds (distance) C4'-P energy: -60.791 bonds (distance) P-C4' energy: -63.155 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -706.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.409159 (E_RNA) where: Base-Base interactions energy: -453.144 where: short stacking energy: -215.882 Base-Backbone interact. energy: -1.165 local terms energy: -252.100128 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -62.894 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -687.996220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.996220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.869990 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -208.447 Base-Backbone interact. energy: 0.537 local terms energy: -267.666653 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -61.660 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -621.727692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.727692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.013499 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -184.696 Base-Backbone interact. energy: -1.286 local terms energy: -217.624027 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -57.115 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -564.571767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.392942 (E_RNA) where: Base-Base interactions energy: -339.529 where: short stacking energy: -164.473 Base-Backbone interact. energy: -2.113 local terms energy: -223.750482 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -27.504 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -556.133729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.022893 (E_RNA) where: Base-Base interactions energy: -345.573 where: short stacking energy: -158.995 Base-Backbone interact. energy: -1.666 local terms energy: -209.784432 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -18.105 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1000.099742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.099742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.933494 (E_RNA) where: Base-Base interactions energy: -679.060 where: short stacking energy: -303.270 Base-Backbone interact. energy: -0.958 local terms energy: -320.914874 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -63.163 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -80.222 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1019.058950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.058950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.476974 (E_RNA) where: Base-Base interactions energy: -677.693 where: short stacking energy: -301.218 Base-Backbone interact. energy: -0.144 local terms energy: -341.640370 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -66.522 flat angles C4'-P-C4' energy: -70.957 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -97.374 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -934.989831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.989831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.219972 (E_RNA) where: Base-Base interactions energy: -613.791 where: short stacking energy: -281.356 Base-Backbone interact. energy: 0.201 local terms energy: -321.630072 where: bonds (distance) C4'-P energy: -60.680 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -83.997 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -801.949460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.949460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.486116 (E_RNA) where: Base-Base interactions energy: -505.546 where: short stacking energy: -255.139 Base-Backbone interact. energy: -0.414 local terms energy: -296.525660 where: bonds (distance) C4'-P energy: -52.900 bonds (distance) P-C4' energy: -59.693 flat angles C4'-P-C4' energy: -69.878 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -784.096958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.096958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.554620 (E_RNA) where: Base-Base interactions energy: -490.189 where: short stacking energy: -237.739 Base-Backbone interact. energy: -2.594 local terms energy: -291.771832 where: bonds (distance) C4'-P energy: -63.684 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -75.529 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -73.055 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -687.607262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.607262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.959312 (E_RNA) where: Base-Base interactions energy: -450.300 where: short stacking energy: -213.714 Base-Backbone interact. energy: 0.116 local terms energy: -237.775131 where: bonds (distance) C4'-P energy: -56.765 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -686.756121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.756121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.482113 (E_RNA) where: Base-Base interactions energy: -430.884 where: short stacking energy: -207.391 Base-Backbone interact. energy: -1.049 local terms energy: -255.548726 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -44.286 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -638.851073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.851073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.051214 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -188.313 Base-Backbone interact. energy: 1.616 local terms energy: -212.851258 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -58.323 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -600.860329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.851631 (E_RNA) where: Base-Base interactions energy: -378.886 where: short stacking energy: -176.111 Base-Backbone interact. energy: 0.037 local terms energy: -224.003291 where: bonds (distance) C4'-P energy: -54.030 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -563.710632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.320422 (E_RNA) where: Base-Base interactions energy: -348.315 where: short stacking energy: -165.298 Base-Backbone interact. energy: -1.041 local terms energy: -214.964670 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -38.335 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: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1044.743023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.743023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.820901 (E_RNA) where: Base-Base interactions energy: -696.093 where: short stacking energy: -340.506 Base-Backbone interact. energy: -0.695 local terms energy: -349.032714 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -67.928 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -49.373 tors. eta vs tors. theta energy: -106.020 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1004.288365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.288365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.595442 (E_RNA) where: Base-Base interactions energy: -660.531 where: short stacking energy: -304.016 Base-Backbone interact. energy: 0.204 local terms energy: -344.268117 where: bonds (distance) C4'-P energy: -70.561 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -68.683 flat angles P-C4'-P energy: -51.577 tors. eta vs tors. theta energy: -94.273 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -946.355897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.355897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.491164 (E_RNA) where: Base-Base interactions energy: -627.246 where: short stacking energy: -282.744 Base-Backbone interact. energy: -0.109 local terms energy: -319.135735 where: bonds (distance) C4'-P energy: -62.645 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -68.387 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -804.390730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.390730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.858986 (E_RNA) where: Base-Base interactions energy: -486.631 where: short stacking energy: -253.413 Base-Backbone interact. energy: -0.391 local terms energy: -317.837558 where: bonds (distance) C4'-P energy: -61.022 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -70.622 flat angles P-C4'-P energy: -39.887 tors. eta vs tors. theta energy: -82.480 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -786.162032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.162032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.611307 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -239.321 Base-Backbone interact. energy: 1.334 local terms energy: -290.518781 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -663.970210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.970210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.481067 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -199.877 Base-Backbone interact. energy: -1.038 local terms energy: -260.532678 where: bonds (distance) C4'-P energy: -60.744 bonds (distance) P-C4' energy: -60.509 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -682.766903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.766903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.317669 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -201.990 Base-Backbone interact. energy: 3.259 local terms energy: -260.281471 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -57.322 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -624.441870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.441870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.599453 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -191.573 Base-Backbone interact. energy: 4.804 local terms energy: -259.383389 where: bonds (distance) C4'-P energy: -64.074 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -53.593 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -595.245699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712559 (E_RNA) where: Base-Base interactions energy: -367.675 where: short stacking energy: -163.062 Base-Backbone interact. energy: -2.172 local terms energy: -225.866274 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -56.641 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -582.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069819 (E_RNA) where: Base-Base interactions energy: -369.085 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.388 local terms energy: -213.596952 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1020.737002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.737002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.985258 (E_RNA) where: Base-Base interactions energy: -661.573 where: short stacking energy: -296.635 Base-Backbone interact. energy: -0.389 local terms energy: -359.023150 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -69.548 flat angles C4'-P-C4' energy: -77.635 flat angles P-C4'-P energy: -46.035 tors. eta vs tors. theta energy: -102.298 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -993.798541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.798541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.019267 (E_RNA) where: Base-Base interactions energy: -658.065 where: short stacking energy: -306.907 Base-Backbone interact. energy: -0.263 local terms energy: -335.691149 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -66.584 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -49.311 tors. eta vs tors. theta energy: -93.463 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -947.666177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.666177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.939404 (E_RNA) where: Base-Base interactions energy: -629.172 where: short stacking energy: -299.012 Base-Backbone interact. energy: -1.217 local terms energy: -317.550868 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -65.717 flat angles C4'-P-C4' energy: -70.886 flat angles P-C4'-P energy: -46.985 tors. eta vs tors. theta energy: -84.484 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -797.121271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.121271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.623728 (E_RNA) where: Base-Base interactions energy: -490.235 where: short stacking energy: -239.111 Base-Backbone interact. energy: -0.703 local terms energy: -306.685923 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -65.418 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -766.465179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.465179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.161523 (E_RNA) where: Base-Base interactions energy: -475.631 where: short stacking energy: -239.474 Base-Backbone interact. energy: 0.014 local terms energy: -291.544723 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -67.444 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -67.183 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -707.947482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.947482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.212148 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -197.954 Base-Backbone interact. energy: 0.515 local terms energy: -283.642216 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -71.531 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -39.748 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -655.900081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.900081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.318982 (E_RNA) where: Base-Base interactions energy: -428.011 where: short stacking energy: -208.288 Base-Backbone interact. energy: -0.207 local terms energy: -229.100697 where: bonds (distance) C4'-P energy: -51.176 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -45.968 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -662.647291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.647291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.304506 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -182.544 Base-Backbone interact. energy: 0.245 local terms energy: -254.258149 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -587.865584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.865584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826931 (E_RNA) where: Base-Base interactions energy: -363.795 where: short stacking energy: -161.992 Base-Backbone interact. energy: -2.009 local terms energy: -223.023006 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -55.962 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -27.351 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -543.068167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.068167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.886201 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -133.933 Base-Backbone interact. energy: 0.742 local terms energy: -226.324963 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -23.797 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1022.048657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.048657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.552840 (E_RNA) where: Base-Base interactions energy: -660.758 where: short stacking energy: -317.909 Base-Backbone interact. energy: -0.982 local terms energy: -360.812720 where: bonds (distance) C4'-P energy: -75.409 bonds (distance) P-C4' energy: -69.185 flat angles C4'-P-C4' energy: -77.492 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -95.655 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: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -992.512019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.512019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.002198 (E_RNA) where: Base-Base interactions energy: -659.357 where: short stacking energy: -282.404 Base-Backbone interact. energy: -0.882 local terms energy: -332.763201 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -67.531 flat angles C4'-P-C4' energy: -70.266 flat angles P-C4'-P energy: -48.662 tors. eta vs tors. theta energy: -83.195 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -945.225286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.225286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.527698 (E_RNA) where: Base-Base interactions energy: -625.578 where: short stacking energy: -309.197 Base-Backbone interact. energy: -1.494 local terms energy: -318.455786 where: bonds (distance) C4'-P energy: -64.318 bonds (distance) P-C4' energy: -59.111 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -85.337 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -770.488502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.488502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.368411 (E_RNA) where: Base-Base interactions energy: -481.097 where: short stacking energy: -227.217 Base-Backbone interact. energy: -0.357 local terms energy: -289.914359 where: bonds (distance) C4'-P energy: -57.739 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -70.813 flat angles P-C4'-P energy: -38.068 tors. eta vs tors. theta energy: -65.207 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -755.652641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.652641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.209655 (E_RNA) where: Base-Base interactions energy: -469.619 where: short stacking energy: -224.762 Base-Backbone interact. energy: -1.549 local terms energy: -285.041637 where: bonds (distance) C4'-P energy: -62.708 bonds (distance) P-C4' energy: -63.321 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -697.766891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.766891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.214244 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -201.830 Base-Backbone interact. energy: -1.631 local terms energy: -258.727049 where: bonds (distance) C4'-P energy: -57.747 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -54.081 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -650.577331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.577331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.773089 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -179.363 Base-Backbone interact. energy: -1.714 local terms energy: -232.258074 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -57.675 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -635.087346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.087346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.846885 (E_RNA) where: Base-Base interactions energy: -398.924 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.951 local terms energy: -235.971813 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -56.079 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -581.639696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437827 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -161.956 Base-Backbone interact. energy: 1.638 local terms energy: -214.157484 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -572.805710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.467726 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -162.873 Base-Backbone interact. energy: 1.736 local terms energy: -211.124229 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1041.274975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.274975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.844306 (E_RNA) where: Base-Base interactions energy: -687.722 where: short stacking energy: -311.057 Base-Backbone interact. energy: -0.571 local terms energy: -353.551676 where: bonds (distance) C4'-P energy: -62.388 bonds (distance) P-C4' energy: -71.476 flat angles C4'-P-C4' energy: -74.400 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -97.237 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -957.991850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.991850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.823171 (E_RNA) where: Base-Base interactions energy: -619.397 where: short stacking energy: -307.182 Base-Backbone interact. energy: -2.292 local terms energy: -337.134000 where: bonds (distance) C4'-P energy: -63.157 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -70.414 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -90.622 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -977.667960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.667960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.834310 (E_RNA) where: Base-Base interactions energy: -652.808 where: short stacking energy: -296.914 Base-Backbone interact. energy: -0.787 local terms energy: -325.239403 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -51.049 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -95.460 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: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -785.833415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.833415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.068385 (E_RNA) where: Base-Base interactions energy: -489.765 where: short stacking energy: -225.714 Base-Backbone interact. energy: -0.452 local terms energy: -295.851319 where: bonds (distance) C4'-P energy: -59.239 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -65.754 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -63.511 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -728.299148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.299148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.069421 (E_RNA) where: Base-Base interactions energy: -455.529 where: short stacking energy: -212.674 Base-Backbone interact. energy: -0.501 local terms energy: -273.039604 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -55.495 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -48.897 tors. eta vs tors. theta energy: -55.489 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -715.230660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.230660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.795613 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -215.139 Base-Backbone interact. energy: -1.400 local terms energy: -264.617501 where: bonds (distance) C4'-P energy: -56.697 bonds (distance) P-C4' energy: -59.260 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -690.810776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.810776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.188347 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -208.064 Base-Backbone interact. energy: -0.752 local terms energy: -255.407595 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -57.265 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -591.559175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.559175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011160 (E_RNA) where: Base-Base interactions energy: -359.917 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.659 local terms energy: -231.435744 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -593.308157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.308157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.985652 (E_RNA) where: Base-Base interactions energy: -391.267 where: short stacking energy: -180.569 Base-Backbone interact. energy: -0.658 local terms energy: -202.060519 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -602.354913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.077326 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -163.912 Base-Backbone interact. energy: -1.488 local terms energy: -200.121062 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -23.804 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1022.478516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.478516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.885392 (E_RNA) where: Base-Base interactions energy: -668.063 where: short stacking energy: -302.092 Base-Backbone interact. energy: -1.114 local terms energy: -353.708017 where: bonds (distance) C4'-P energy: -68.378 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -50.034 tors. eta vs tors. theta energy: -99.290 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -988.828283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.828283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.263550 (E_RNA) where: Base-Base interactions energy: -649.154 where: short stacking energy: -312.591 Base-Backbone interact. energy: -0.823 local terms energy: -339.286669 where: bonds (distance) C4'-P energy: -55.402 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -54.524 tors. eta vs tors. theta energy: -96.990 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -972.114246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.114246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.540885 (E_RNA) where: Base-Base interactions energy: -659.310 where: short stacking energy: -293.824 Base-Backbone interact. energy: -0.733 local terms energy: -312.498688 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -783.855603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.855603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.182740 (E_RNA) where: Base-Base interactions energy: -498.140 where: short stacking energy: -231.142 Base-Backbone interact. energy: -0.879 local terms energy: -285.163963 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -41.294 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -724.447759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.447759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.953886 (E_RNA) where: Base-Base interactions energy: -473.749 where: short stacking energy: -233.045 Base-Backbone interact. energy: 0.296 local terms energy: -251.501159 where: bonds (distance) C4'-P energy: -53.405 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -61.719 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -698.650728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.650728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.665775 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -202.354 Base-Backbone interact. energy: 0.062 local terms energy: -266.191430 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -53.284 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: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -666.151600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.151600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.501758 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -196.591 Base-Backbone interact. energy: -0.556 local terms energy: -236.155044 where: bonds (distance) C4'-P energy: -56.219 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -683.613056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.613056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.082098 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -192.185 Base-Backbone interact. energy: -0.412 local terms energy: -259.969969 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -629.583389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.583389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.899339 (E_RNA) where: Base-Base interactions energy: -388.778 where: short stacking energy: -181.618 Base-Backbone interact. energy: 1.279 local terms energy: -242.400280 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -63.042 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -564.532355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910190 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -160.407 Base-Backbone interact. energy: -1.494 local terms energy: -211.834425 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -31.359 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1024.364331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.364331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.806824 (E_RNA) where: Base-Base interactions energy: -692.114 where: short stacking energy: -308.783 Base-Backbone interact. energy: -1.669 local terms energy: -331.024133 where: bonds (distance) C4'-P energy: -59.542 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -78.795 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -982.385861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.385861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.601491 (E_RNA) where: Base-Base interactions energy: -634.539 where: short stacking energy: -297.786 Base-Backbone interact. energy: -1.225 local terms energy: -346.837575 where: bonds (distance) C4'-P energy: -67.726 bonds (distance) P-C4' energy: -69.486 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -94.418 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -969.988820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.988820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.604398 (E_RNA) where: Base-Base interactions energy: -665.813 where: short stacking energy: -312.752 Base-Backbone interact. energy: -0.333 local terms energy: -304.458710 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -817.703193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.703193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.908479 (E_RNA) where: Base-Base interactions energy: -525.812 where: short stacking energy: -243.084 Base-Backbone interact. energy: -0.597 local terms energy: -291.500110 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -63.756 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -67.168 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -739.718744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.718744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.105755 (E_RNA) where: Base-Base interactions energy: -469.338 where: short stacking energy: -219.818 Base-Backbone interact. energy: 0.604 local terms energy: -271.372279 where: bonds (distance) C4'-P energy: -61.140 bonds (distance) P-C4' energy: -48.112 flat angles C4'-P-C4' energy: -66.553 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -53.155 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -707.577796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.577796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.397671 (E_RNA) where: Base-Base interactions energy: -450.836 where: short stacking energy: -214.581 Base-Backbone interact. energy: -1.118 local terms energy: -256.443822 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -58.472 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: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -654.745128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.991734 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -185.965 Base-Backbone interact. energy: 2.017 local terms energy: -261.464543 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -59.523 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -654.566772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.566772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.505317 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -186.456 Base-Backbone interact. energy: -0.508 local terms energy: -233.530467 where: bonds (distance) C4'-P energy: -48.424 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -598.167638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568438 (E_RNA) where: Base-Base interactions energy: -358.604 where: short stacking energy: -174.884 Base-Backbone interact. energy: -0.310 local terms energy: -241.654437 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -559.616416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.616416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.872680 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -165.272 Base-Backbone interact. energy: -1.064 local terms energy: -204.992904 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -29.735 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1020.297057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.297057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.946996 (E_RNA) where: Base-Base interactions energy: -706.700 where: short stacking energy: -309.082 Base-Backbone interact. energy: 2.226 local terms energy: -316.473155 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -84.408 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -955.715487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.715487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.810153 (E_RNA) where: Base-Base interactions energy: -618.702 where: short stacking energy: -296.087 Base-Backbone interact. energy: -1.238 local terms energy: -335.870186 where: bonds (distance) C4'-P energy: -60.920 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -90.452 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -931.437262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.437262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.574284 (E_RNA) where: Base-Base interactions energy: -633.857 where: short stacking energy: -267.024 Base-Backbone interact. energy: -2.130 local terms energy: -295.587023 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -59.315 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -824.979989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.979989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.122250 (E_RNA) where: Base-Base interactions energy: -521.178 where: short stacking energy: -250.524 Base-Backbone interact. energy: -1.819 local terms energy: -302.124915 where: bonds (distance) C4'-P energy: -56.792 bonds (distance) P-C4' energy: -62.359 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -742.369796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.369796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.162609 (E_RNA) where: Base-Base interactions energy: -474.867 where: short stacking energy: -222.021 Base-Backbone interact. energy: -0.445 local terms energy: -267.850491 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -35.578 tors. eta vs tors. theta energy: -60.640 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -723.431543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.431543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.016604 (E_RNA) where: Base-Base interactions energy: -445.818 where: short stacking energy: -217.195 Base-Backbone interact. energy: -1.046 local terms energy: -277.152711 where: bonds (distance) C4'-P energy: -57.354 bonds (distance) P-C4' energy: -58.524 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -44.451 tors. eta vs tors. theta energy: -63.485 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: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -628.750417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.750417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.935044 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -170.262 Base-Backbone interact. energy: 1.189 local terms energy: -258.074799 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -61.278 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -651.250896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.250896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.009384 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -191.514 Base-Backbone interact. energy: -2.205 local terms energy: -243.016931 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -52.874 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -611.743613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.743613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009860 (E_RNA) where: Base-Base interactions energy: -374.925 where: short stacking energy: -170.207 Base-Backbone interact. energy: 0.859 local terms energy: -237.944004 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -64.522 flat angles C4'-P-C4' energy: -62.515 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -544.864375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.864375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.383967 (E_RNA) where: Base-Base interactions energy: -330.719 where: short stacking energy: -135.298 Base-Backbone interact. energy: -1.702 local terms energy: -212.963462 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -63.413 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1020.355470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.355470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.035001 (E_RNA) where: Base-Base interactions energy: -661.771 where: short stacking energy: -292.020 Base-Backbone interact. energy: -2.195 local terms energy: -357.068933 where: bonds (distance) C4'-P energy: -74.898 bonds (distance) P-C4' energy: -71.075 flat angles C4'-P-C4' energy: -73.606 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -948.137646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.137646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.749372 (E_RNA) where: Base-Base interactions energy: -619.535 where: short stacking energy: -283.152 Base-Backbone interact. energy: -0.247 local terms energy: -328.967224 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -62.948 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -84.624 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -946.061676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.061676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.240772 (E_RNA) where: Base-Base interactions energy: -619.390 where: short stacking energy: -282.223 Base-Backbone interact. energy: -2.064 local terms energy: -324.786724 where: bonds (distance) C4'-P energy: -56.669 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -83.779 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -850.418571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.418571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.785371 (E_RNA) where: Base-Base interactions energy: -541.300 where: short stacking energy: -263.876 Base-Backbone interact. energy: -1.377 local terms energy: -308.108634 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -53.095 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -773.756650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.756650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.231987 (E_RNA) where: Base-Base interactions energy: -495.247 where: short stacking energy: -241.416 Base-Backbone interact. energy: -1.181 local terms energy: -277.803857 where: bonds (distance) C4'-P energy: -56.271 bonds (distance) P-C4' energy: -63.171 flat angles C4'-P-C4' energy: -56.223 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -707.738941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.738941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.987609 (E_RNA) where: Base-Base interactions energy: -455.770 where: short stacking energy: -226.154 Base-Backbone interact. energy: -0.293 local terms energy: -251.924267 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -58.258 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -52.641 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -638.712500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.712500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.880023 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -188.188 Base-Backbone interact. energy: -2.363 local terms energy: -233.126376 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -52.794 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -611.341529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.341529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.716774 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -152.753 Base-Backbone interact. energy: -1.306 local terms energy: -252.088774 where: bonds (distance) C4'-P energy: -67.812 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -39.377 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -645.741745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.741745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.519244 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -187.846 Base-Backbone interact. energy: -0.255 local terms energy: -225.287174 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -541.384766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.384766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.473583 (E_RNA) where: Base-Base interactions energy: -330.735 where: short stacking energy: -153.270 Base-Backbone interact. energy: -1.183 local terms energy: -211.555350 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -59.266 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1034.259426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.259426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.887150 (E_RNA) where: Base-Base interactions energy: -697.188 where: short stacking energy: -311.761 Base-Backbone interact. energy: -0.501 local terms energy: -337.198238 where: bonds (distance) C4'-P energy: -66.354 bonds (distance) P-C4' energy: -57.093 flat angles C4'-P-C4' energy: -72.555 flat angles P-C4'-P energy: -49.331 tors. eta vs tors. theta energy: -91.866 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -959.075107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.075107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.218546 (E_RNA) where: Base-Base interactions energy: -632.132 where: short stacking energy: -299.679 Base-Backbone interact. energy: -0.290 local terms energy: -326.796395 where: bonds (distance) C4'-P energy: -58.187 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -70.063 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -956.634400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.634400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.180353 (E_RNA) where: Base-Base interactions energy: -653.594 where: short stacking energy: -280.534 Base-Backbone interact. energy: -2.155 local terms energy: -301.431569 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -70.413 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -793.311583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.311583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.371441 (E_RNA) where: Base-Base interactions energy: -512.969 where: short stacking energy: -250.581 Base-Backbone interact. energy: -1.079 local terms energy: -279.323788 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -58.102 flat angles C4'-P-C4' energy: -65.543 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -794.090542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.090542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.592810 (E_RNA) where: Base-Base interactions energy: -504.508 where: short stacking energy: -238.873 Base-Backbone interact. energy: 0.649 local terms energy: -290.733359 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -66.439 flat angles C4'-P-C4' energy: -65.070 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -704.048387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.048387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.268919 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -203.357 Base-Backbone interact. energy: 0.772 local terms energy: -271.850205 where: bonds (distance) C4'-P energy: -59.211 bonds (distance) P-C4' energy: -61.019 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -715.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.975972 (E_RNA) where: Base-Base interactions energy: -457.966 where: short stacking energy: -215.742 Base-Backbone interact. energy: -0.580 local terms energy: -257.430322 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -60.521 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -650.294630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.294630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.067731 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -188.989 Base-Backbone interact. energy: -0.796 local terms energy: -239.555597 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -624.543288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.543288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.089244 (E_RNA) where: Base-Base interactions energy: -404.091 where: short stacking energy: -178.799 Base-Backbone interact. energy: 1.825 local terms energy: -222.823559 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -565.768257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.768257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.506665 (E_RNA) where: Base-Base interactions energy: -344.892 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.864 local terms energy: -220.751153 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1027.339901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.339901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.017342 (E_RNA) where: Base-Base interactions energy: -685.649 where: short stacking energy: -307.914 Base-Backbone interact. energy: 0.059 local terms energy: -342.427534 where: bonds (distance) C4'-P energy: -68.939 bonds (distance) P-C4' energy: -59.882 flat angles C4'-P-C4' energy: -70.397 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -91.852 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: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -970.043849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.043849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.908637 (E_RNA) where: Base-Base interactions energy: -659.748 where: short stacking energy: -286.010 Base-Backbone interact. energy: 1.303 local terms energy: -312.463541 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -68.971 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -90.965 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: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -910.738292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.738292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.052211 (E_RNA) where: Base-Base interactions energy: -593.834 where: short stacking energy: -292.212 Base-Backbone interact. energy: -1.146 local terms energy: -316.071883 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -788.910484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.910484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.909720 (E_RNA) where: Base-Base interactions energy: -504.045 where: short stacking energy: -255.580 Base-Backbone interact. energy: -1.122 local terms energy: -284.743448 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -69.062 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -768.384160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.384160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.358727 (E_RNA) where: Base-Base interactions energy: -471.706 where: short stacking energy: -230.151 Base-Backbone interact. energy: -1.588 local terms energy: -296.064929 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -70.778 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -727.312597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.312597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.731403 (E_RNA) where: Base-Base interactions energy: -473.998 where: short stacking energy: -216.153 Base-Backbone interact. energy: -1.249 local terms energy: -252.484623 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -693.417365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.417365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.118658 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -198.807 Base-Backbone interact. energy: -0.964 local terms energy: -266.468804 where: bonds (distance) C4'-P energy: -65.921 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -54.162 flat angles P-C4'-P energy: -46.076 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -650.352677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.352677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.721708 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -195.910 Base-Backbone interact. energy: 0.688 local terms energy: -225.749791 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -610.211343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.211343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.673121 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -158.688 Base-Backbone interact. energy: 1.138 local terms energy: -230.592870 where: bonds (distance) C4'-P energy: -55.720 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -557.144379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.144379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306804 (E_RNA) where: Base-Base interactions energy: -363.755 where: short stacking energy: -158.018 Base-Backbone interact. energy: -1.844 local terms energy: -191.707522 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1033.022383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.022383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.143309 (E_RNA) where: Base-Base interactions energy: -684.303 where: short stacking energy: -322.889 Base-Backbone interact. energy: -0.094 local terms energy: -348.745871 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -60.907 flat angles C4'-P-C4' energy: -71.808 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -104.265 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -990.359291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.359291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.742641 (E_RNA) where: Base-Base interactions energy: -655.431 where: short stacking energy: -289.064 Base-Backbone interact. energy: -0.015 local terms energy: -336.296940 where: bonds (distance) C4'-P energy: -61.778 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -75.114 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -91.066 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: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -896.968954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.968954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.164685 (E_RNA) where: Base-Base interactions energy: -576.903 where: short stacking energy: -270.712 Base-Backbone interact. energy: -1.741 local terms energy: -318.520687 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -64.233 flat angles C4'-P-C4' energy: -69.315 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -84.962 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -859.027035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.027035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.186182 (E_RNA) where: Base-Base interactions energy: -553.264 where: short stacking energy: -255.932 Base-Backbone interact. energy: -1.575 local terms energy: -304.346541 where: bonds (distance) C4'-P energy: -59.026 bonds (distance) P-C4' energy: -65.825 flat angles C4'-P-C4' energy: -68.528 flat angles P-C4'-P energy: -46.535 tors. eta vs tors. theta energy: -64.432 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -749.686278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.686278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.581176 (E_RNA) where: Base-Base interactions energy: -456.171 where: short stacking energy: -237.063 Base-Backbone interact. energy: -1.912 local terms energy: -292.498477 where: bonds (distance) C4'-P energy: -57.561 bonds (distance) P-C4' energy: -62.798 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -71.566 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: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -740.392466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.392466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.971907 (E_RNA) where: Base-Base interactions energy: -454.472 where: short stacking energy: -217.370 Base-Backbone interact. energy: 1.765 local terms energy: -288.264500 where: bonds (distance) C4'-P energy: -71.096 bonds (distance) P-C4' energy: -75.069 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -52.738 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: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -673.559676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.559676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.406664 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -189.547 Base-Backbone interact. energy: 0.237 local terms energy: -260.614301 where: bonds (distance) C4'-P energy: -64.677 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -612.880776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.652664 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -178.610 Base-Backbone interact. energy: -1.411 local terms energy: -230.107339 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -588.803683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.627108 (E_RNA) where: Base-Base interactions energy: -373.656 where: short stacking energy: -179.189 Base-Backbone interact. energy: 2.263 local terms energy: -218.234146 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -573.591248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.286488 (E_RNA) where: Base-Base interactions energy: -363.033 where: short stacking energy: -170.699 Base-Backbone interact. energy: 1.691 local terms energy: -213.944126 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1030.593345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.593345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.843933 (E_RNA) where: Base-Base interactions energy: -684.405 where: short stacking energy: -321.626 Base-Backbone interact. energy: -1.570 local terms energy: -344.868842 where: bonds (distance) C4'-P energy: -61.208 bonds (distance) P-C4' energy: -60.482 flat angles C4'-P-C4' energy: -75.338 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -104.817 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1009.901481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.901481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.327057 (E_RNA) where: Base-Base interactions energy: -689.958 where: short stacking energy: -297.058 Base-Backbone interact. energy: -0.873 local terms energy: -319.496253 where: bonds (distance) C4'-P energy: -60.206 bonds (distance) P-C4' energy: -59.533 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -88.218 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -945.436016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.436016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.470339 (E_RNA) where: Base-Base interactions energy: -596.861 where: short stacking energy: -290.902 Base-Backbone interact. energy: -0.001 local terms energy: -349.607894 where: bonds (distance) C4'-P energy: -67.630 bonds (distance) P-C4' energy: -71.548 flat angles C4'-P-C4' energy: -73.348 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -86.963 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: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -826.714751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.714751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.777572 (E_RNA) where: Base-Base interactions energy: -541.338 where: short stacking energy: -256.535 Base-Backbone interact. energy: -0.331 local terms energy: -285.108165 where: bonds (distance) C4'-P energy: -56.703 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -54.137 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -66.837 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -763.728392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.728392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.361711 (E_RNA) where: Base-Base interactions energy: -491.458 where: short stacking energy: -222.543 Base-Backbone interact. energy: -1.601 local terms energy: -271.303450 where: bonds (distance) C4'-P energy: -69.175 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -697.965503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.965503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.699310 (E_RNA) where: Base-Base interactions energy: -448.512 where: short stacking energy: -217.289 Base-Backbone interact. energy: 1.086 local terms energy: -251.273562 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -41.110 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -679.324021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.324021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.151360 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -194.075 Base-Backbone interact. energy: -0.708 local terms energy: -264.144718 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -62.372 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -50.520 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: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -638.226646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.226646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.052977 (E_RNA) where: Base-Base interactions energy: -387.904 where: short stacking energy: -175.991 Base-Backbone interact. energy: -1.109 local terms energy: -250.040547 where: bonds (distance) C4'-P energy: -53.205 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -64.952 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -565.840295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.676519 (E_RNA) where: Base-Base interactions energy: -345.462 where: short stacking energy: -145.963 Base-Backbone interact. energy: -0.774 local terms energy: -220.440517 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -22.882 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -539.276624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.276624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.952293 (E_RNA) where: Base-Base interactions energy: -351.351 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.490 local terms energy: -188.111104 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1019.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.975101 (E_RNA) where: Base-Base interactions energy: -666.652 where: short stacking energy: -326.079 Base-Backbone interact. energy: -1.405 local terms energy: -351.917802 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -62.064 flat angles C4'-P-C4' energy: -72.147 flat angles P-C4'-P energy: -52.073 tors. eta vs tors. theta energy: -99.900 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1003.105649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.105649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.512445 (E_RNA) where: Base-Base interactions energy: -674.445 where: short stacking energy: -310.836 Base-Backbone interact. energy: -0.993 local terms energy: -328.074274 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -51.692 tors. eta vs tors. theta energy: -96.528 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -927.207797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.207797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.142083 (E_RNA) where: Base-Base interactions energy: -607.907 where: short stacking energy: -300.082 Base-Backbone interact. energy: -1.064 local terms energy: -319.171616 where: bonds (distance) C4'-P energy: -62.451 bonds (distance) P-C4' energy: -62.069 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -88.870 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -802.675676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.675676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.965657 (E_RNA) where: Base-Base interactions energy: -499.377 where: short stacking energy: -232.276 Base-Backbone interact. energy: -1.198 local terms energy: -302.390852 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -66.709 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -783.410343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.410343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.672187 (E_RNA) where: Base-Base interactions energy: -491.217 where: short stacking energy: -265.652 Base-Backbone interact. energy: -0.429 local terms energy: -292.026044 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -64.180 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -42.579 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -690.696306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.696306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.970012 (E_RNA) where: Base-Base interactions energy: -432.519 where: short stacking energy: -191.765 Base-Backbone interact. energy: -1.064 local terms energy: -257.386794 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -65.383 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -681.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.717282 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -199.241 Base-Backbone interact. energy: -0.366 local terms energy: -246.265180 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -59.617 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -652.184570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.184570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.815193 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -180.076 Base-Backbone interact. energy: -1.730 local terms energy: -257.859418 where: bonds (distance) C4'-P energy: -66.277 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -611.295357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.295357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.207010 (E_RNA) where: Base-Base interactions energy: -365.188 where: short stacking energy: -162.328 Base-Backbone interact. energy: -1.930 local terms energy: -245.088395 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -63.130 flat angles P-C4'-P energy: -48.028 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -562.604465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.267705 (E_RNA) where: Base-Base interactions energy: -348.878 where: short stacking energy: -161.701 Base-Backbone interact. energy: -1.232 local terms energy: -213.157597 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -61.339 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1026.827428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.827428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.001884 (E_RNA) where: Base-Base interactions energy: -694.977 where: short stacking energy: -304.946 Base-Backbone interact. energy: -0.472 local terms energy: -331.553211 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -995.871426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.871426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.385443 (E_RNA) where: Base-Base interactions energy: -654.804 where: short stacking energy: -302.501 Base-Backbone interact. energy: -1.775 local terms energy: -339.806544 where: bonds (distance) C4'-P energy: -68.981 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -52.507 tors. eta vs tors. theta energy: -93.565 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: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -949.277165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.277165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.414947 (E_RNA) where: Base-Base interactions energy: -615.808 where: short stacking energy: -307.135 Base-Backbone interact. energy: -0.614 local terms energy: -332.992754 where: bonds (distance) C4'-P energy: -59.797 bonds (distance) P-C4' energy: -61.806 flat angles C4'-P-C4' energy: -74.296 flat angles P-C4'-P energy: -50.336 tors. eta vs tors. theta energy: -86.757 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -806.838918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.838918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.059366 (E_RNA) where: Base-Base interactions energy: -521.305 where: short stacking energy: -252.162 Base-Backbone interact. energy: -1.491 local terms energy: -284.263344 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -63.716 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -779.311343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.311343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.419163 (E_RNA) where: Base-Base interactions energy: -491.889 where: short stacking energy: -233.116 Base-Backbone interact. energy: -1.320 local terms energy: -286.210403 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -64.244 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -732.854019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.854019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.447730 (E_RNA) where: Base-Base interactions energy: -447.369 where: short stacking energy: -225.073 Base-Backbone interact. energy: -0.877 local terms energy: -285.202295 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -62.978 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -690.514943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.514943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.457645 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -213.874 Base-Backbone interact. energy: 0.607 local terms energy: -253.254737 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -54.535 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -606.713594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.581478 (E_RNA) where: Base-Base interactions energy: -371.517 where: short stacking energy: -160.564 Base-Backbone interact. energy: -2.418 local terms energy: -233.646806 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -588.709451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.432668 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.285 local terms energy: -230.522400 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -65.393 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -581.764226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974918 (E_RNA) where: Base-Base interactions energy: -365.202 where: short stacking energy: -142.557 Base-Backbone interact. energy: 3.901 local terms energy: -220.674687 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -23.235 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1003.133349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.133349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.234144 (E_RNA) where: Base-Base interactions energy: -654.402 where: short stacking energy: -307.163 Base-Backbone interact. energy: -1.063 local terms energy: -347.768891 where: bonds (distance) C4'-P energy: -61.966 bonds (distance) P-C4' energy: -74.739 flat angles C4'-P-C4' energy: -72.321 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -91.698 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -993.058168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.058168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.386833 (E_RNA) where: Base-Base interactions energy: -659.569 where: short stacking energy: -289.180 Base-Backbone interact. energy: 0.810 local terms energy: -334.628032 where: bonds (distance) C4'-P energy: -60.718 bonds (distance) P-C4' energy: -61.451 flat angles C4'-P-C4' energy: -71.167 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -92.677 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -959.889953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.889953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.765045 (E_RNA) where: Base-Base interactions energy: -618.146 where: short stacking energy: -292.634 Base-Backbone interact. energy: -0.966 local terms energy: -341.652416 where: bonds (distance) C4'-P energy: -66.811 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -46.185 tors. eta vs tors. theta energy: -92.731 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -798.970091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.970091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.473905 (E_RNA) where: Base-Base interactions energy: -532.971 where: short stacking energy: -243.659 Base-Backbone interact. energy: 3.259 local terms energy: -269.762464 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -70.873 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -60.334 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -738.593993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.593993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.856653 (E_RNA) where: Base-Base interactions energy: -456.573 where: short stacking energy: -220.707 Base-Backbone interact. energy: -1.181 local terms energy: -281.102148 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -65.035 flat angles P-C4'-P energy: -35.277 tors. eta vs tors. theta energy: -57.908 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -718.377049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.377049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.970533 (E_RNA) where: Base-Base interactions energy: -457.712 where: short stacking energy: -229.466 Base-Backbone interact. energy: -0.008 local terms energy: -261.250298 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -675.349421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.349421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.910981 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -198.403 Base-Backbone interact. energy: -0.556 local terms energy: -246.574574 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -51.033 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -595.566560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.857758 (E_RNA) where: Base-Base interactions energy: -364.507 where: short stacking energy: -158.636 Base-Backbone interact. energy: 1.263 local terms energy: -232.613721 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -31.729 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -596.225732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.225732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955997 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -180.977 Base-Backbone interact. energy: -0.226 local terms energy: -212.294089 where: bonds (distance) C4'-P energy: -45.523 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -545.641721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.641721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.363351 (E_RNA) where: Base-Base interactions energy: -343.061 where: short stacking energy: -157.532 Base-Backbone interact. energy: 0.406 local terms energy: -203.709010 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -20.825 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1022.430490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.430490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.070899 (E_RNA) where: Base-Base interactions energy: -686.004 where: short stacking energy: -320.860 Base-Backbone interact. energy: 1.716 local terms energy: -338.782990 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -65.833 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -97.064 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -972.093162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.093162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.467899 (E_RNA) where: Base-Base interactions energy: -630.822 where: short stacking energy: -308.852 Base-Backbone interact. energy: 2.710 local terms energy: -344.355354 where: bonds (distance) C4'-P energy: -59.326 bonds (distance) P-C4' energy: -69.011 flat angles C4'-P-C4' energy: -67.848 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -96.496 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -962.127725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.127725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.214215 (E_RNA) where: Base-Base interactions energy: -646.090 where: short stacking energy: -306.519 Base-Backbone interact. energy: -0.525 local terms energy: -315.598710 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -57.265 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -48.001 tors. eta vs tors. theta energy: -84.112 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -816.678126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.678126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.075895 (E_RNA) where: Base-Base interactions energy: -518.452 where: short stacking energy: -254.085 Base-Backbone interact. energy: 1.894 local terms energy: -300.518581 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -55.566 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -78.008 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -752.323527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.323527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.952390 (E_RNA) where: Base-Base interactions energy: -478.418 where: short stacking energy: -232.799 Base-Backbone interact. energy: -0.886 local terms energy: -273.648174 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -66.586 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -723.893647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.893647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.168348 (E_RNA) where: Base-Base interactions energy: -448.198 where: short stacking energy: -216.264 Base-Backbone interact. energy: -0.974 local terms energy: -274.995749 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -59.799 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -658.472188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.472188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.840262 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -190.450 Base-Backbone interact. energy: -0.079 local terms energy: -248.881990 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -607.995050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.746741 (E_RNA) where: Base-Base interactions energy: -362.510 where: short stacking energy: -165.461 Base-Backbone interact. energy: 0.002 local terms energy: -246.238655 where: bonds (distance) C4'-P energy: -54.718 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -55.996 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -569.574494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.588390 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -172.257 Base-Backbone interact. energy: 0.742 local terms energy: -206.244344 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -576.273127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805421 (E_RNA) where: Base-Base interactions energy: -375.128 where: short stacking energy: -160.458 Base-Backbone interact. energy: 1.251 local terms energy: -202.927930 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -55.974 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1016.356160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.356160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.546944 (E_RNA) where: Base-Base interactions energy: -690.545 where: short stacking energy: -311.621 Base-Backbone interact. energy: 0.174 local terms energy: -326.176181 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -67.669 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -94.036 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1002.582731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.582731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.767408 (E_RNA) where: Base-Base interactions energy: -656.700 where: short stacking energy: -291.166 Base-Backbone interact. energy: -0.575 local terms energy: -345.492200 where: bonds (distance) C4'-P energy: -59.747 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -94.876 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -998.989103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.989103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.481135 (E_RNA) where: Base-Base interactions energy: -660.910 where: short stacking energy: -295.707 Base-Backbone interact. energy: -1.894 local terms energy: -336.677716 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -66.385 flat angles C4'-P-C4' energy: -78.954 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -89.551 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -772.007173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.007173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.039764 (E_RNA) where: Base-Base interactions energy: -472.355 where: short stacking energy: -246.554 Base-Backbone interact. energy: -0.716 local terms energy: -299.968322 where: bonds (distance) C4'-P energy: -60.060 bonds (distance) P-C4' energy: -67.859 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -61.449 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -797.088120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.088120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.629824 (E_RNA) where: Base-Base interactions energy: -497.489 where: short stacking energy: -250.655 Base-Backbone interact. energy: -0.933 local terms energy: -299.207464 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -63.284 flat angles P-C4'-P energy: -51.741 tors. eta vs tors. theta energy: -72.335 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -737.707397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.707397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.575282 (E_RNA) where: Base-Base interactions energy: -456.500 where: short stacking energy: -227.609 Base-Backbone interact. energy: -1.033 local terms energy: -281.041498 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -682.602994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.602994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.009210 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -214.881 Base-Backbone interact. energy: -3.046 local terms energy: -251.260832 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -53.057 flat angles C4'-P-C4' energy: -63.335 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -607.281481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.281481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.709187 (E_RNA) where: Base-Base interactions energy: -362.976 where: short stacking energy: -164.385 Base-Backbone interact. energy: -1.301 local terms energy: -243.432517 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -580.554189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.554189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351211 (E_RNA) where: Base-Base interactions energy: -361.628 where: short stacking energy: -180.019 Base-Backbone interact. energy: 1.848 local terms energy: -221.570625 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -59.441 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -548.859197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.755001 (E_RNA) where: Base-Base interactions energy: -333.984 where: short stacking energy: -147.419 Base-Backbone interact. energy: 0.011 local terms energy: -215.782555 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -64.084 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1043.140318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.140318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.299742 (E_RNA) where: Base-Base interactions energy: -702.957 where: short stacking energy: -321.969 Base-Backbone interact. energy: -0.919 local terms energy: -339.423575 where: bonds (distance) C4'-P energy: -62.988 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -65.937 flat angles P-C4'-P energy: -41.463 tors. eta vs tors. theta energy: -101.497 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1001.638509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.638509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.966459 (E_RNA) where: Base-Base interactions energy: -672.357 where: short stacking energy: -298.220 Base-Backbone interact. energy: 3.336 local terms energy: -332.945893 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -73.483 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -92.319 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -971.151123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.151123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.378923 (E_RNA) where: Base-Base interactions energy: -642.555 where: short stacking energy: -293.451 Base-Backbone interact. energy: -0.234 local terms energy: -328.590310 where: bonds (distance) C4'-P energy: -68.616 bonds (distance) P-C4' energy: -58.327 flat angles C4'-P-C4' energy: -73.193 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -841.932915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.932915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.124909 (E_RNA) where: Base-Base interactions energy: -562.096 where: short stacking energy: -240.553 Base-Backbone interact. energy: -2.426 local terms energy: -277.602960 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -810.377361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.377361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.762962 (E_RNA) where: Base-Base interactions energy: -534.231 where: short stacking energy: -258.472 Base-Backbone interact. energy: -1.274 local terms energy: -275.258142 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -52.048 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -710.297561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.297561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.540854 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -220.242 Base-Backbone interact. energy: -0.270 local terms energy: -271.384711 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -58.661 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -61.203 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -675.110108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.110108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.446430 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -210.558 Base-Backbone interact. energy: 1.421 local terms energy: -251.039704 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -62.996 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -636.193374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.193374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.379795 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -173.796 Base-Backbone interact. energy: 0.514 local terms energy: -217.627043 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -61.366 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -24.670 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: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -557.255410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.255410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676048 (E_RNA) where: Base-Base interactions energy: -342.306 where: short stacking energy: -141.830 Base-Backbone interact. energy: 0.127 local terms energy: -215.496462 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -559.106169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959982 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -146.990 Base-Backbone interact. energy: 0.785 local terms energy: -222.553481 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -37.089 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1045.733811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.733811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.093261 (E_RNA) where: Base-Base interactions energy: -694.753 where: short stacking energy: -324.570 Base-Backbone interact. energy: -0.646 local terms energy: -350.693791 where: bonds (distance) C4'-P energy: -65.032 bonds (distance) P-C4' energy: -68.559 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -97.341 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1006.689196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.689196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.264907 (E_RNA) where: Base-Base interactions energy: -692.614 where: short stacking energy: -287.519 Base-Backbone interact. energy: 1.207 local terms energy: -315.857735 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -63.795 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -966.185843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.185843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.422443 (E_RNA) where: Base-Base interactions energy: -646.583 where: short stacking energy: -296.128 Base-Backbone interact. energy: -0.606 local terms energy: -319.233256 where: bonds (distance) C4'-P energy: -59.356 bonds (distance) P-C4' energy: -61.245 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -48.582 tors. eta vs tors. theta energy: -87.351 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -807.403456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.403456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.852646 (E_RNA) where: Base-Base interactions energy: -500.666 where: short stacking energy: -253.740 Base-Backbone interact. energy: -0.141 local terms energy: -307.045942 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -63.827 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -73.737 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -786.236594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.236594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.035255 (E_RNA) where: Base-Base interactions energy: -505.920 where: short stacking energy: -245.723 Base-Backbone interact. energy: -0.294 local terms energy: -280.821871 where: bonds (distance) C4'-P energy: -51.200 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -74.146 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -752.514017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.514017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.602963 (E_RNA) where: Base-Base interactions energy: -467.720 where: short stacking energy: -235.096 Base-Backbone interact. energy: 1.853 local terms energy: -286.736034 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -59.326 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -684.954204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.954204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.458410 (E_RNA) where: Base-Base interactions energy: -441.553 where: short stacking energy: -201.160 Base-Backbone interact. energy: 1.296 local terms energy: -245.201168 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -60.198 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -43.460 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -612.367666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.367666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750546 (E_RNA) where: Base-Base interactions energy: -380.133 where: short stacking energy: -178.097 Base-Backbone interact. energy: -1.613 local terms energy: -231.004470 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -564.096374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947572 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -152.865 Base-Backbone interact. energy: -0.777 local terms energy: -221.126028 where: bonds (distance) C4'-P energy: -58.154 bonds (distance) P-C4' energy: -58.054 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -553.593439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.593439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011089 (E_RNA) where: Base-Base interactions energy: -330.510 where: short stacking energy: -139.026 Base-Backbone interact. energy: 0.731 local terms energy: -224.232314 where: bonds (distance) C4'-P energy: -56.441 bonds (distance) P-C4' energy: -54.548 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1039.561662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.561662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.621186 (E_RNA) where: Base-Base interactions energy: -692.559 where: short stacking energy: -312.253 Base-Backbone interact. energy: -1.084 local terms energy: -345.977957 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -64.282 flat angles C4'-P-C4' energy: -74.112 flat angles P-C4'-P energy: -53.429 tors. eta vs tors. theta energy: -93.580 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -999.086655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.086655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.234093 (E_RNA) where: Base-Base interactions energy: -679.418 where: short stacking energy: -288.193 Base-Backbone interact. energy: -1.120 local terms energy: -318.695468 where: bonds (distance) C4'-P energy: -65.979 bonds (distance) P-C4' energy: -61.981 flat angles C4'-P-C4' energy: -72.473 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -79.760 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -969.603236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.603236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.868027 (E_RNA) where: Base-Base interactions energy: -654.763 where: short stacking energy: -280.491 Base-Backbone interact. energy: -1.614 local terms energy: -313.491474 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -56.411 flat angles C4'-P-C4' energy: -68.965 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -93.251 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -788.248987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.248987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.497043 (E_RNA) where: Base-Base interactions energy: -493.802 where: short stacking energy: -225.520 Base-Backbone interact. energy: -0.415 local terms energy: -294.279935 where: bonds (distance) C4'-P energy: -50.013 bonds (distance) P-C4' energy: -65.510 flat angles C4'-P-C4' energy: -60.652 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -67.886 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -767.930703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.930703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.457452 (E_RNA) where: Base-Base interactions energy: -487.720 where: short stacking energy: -253.941 Base-Backbone interact. energy: 0.615 local terms energy: -281.352082 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -51.079 flat angles C4'-P-C4' energy: -67.008 flat angles P-C4'-P energy: -38.279 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -704.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.582955 (E_RNA) where: Base-Base interactions energy: -442.713 where: short stacking energy: -198.384 Base-Backbone interact. energy: 0.896 local terms energy: -263.766052 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -64.021 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -698.635913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.635913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.838226 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -202.828 Base-Backbone interact. energy: -0.538 local terms energy: -259.319427 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -55.626 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -623.307986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.307986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.922038 (E_RNA) where: Base-Base interactions energy: -374.774 where: short stacking energy: -168.043 Base-Backbone interact. energy: -2.467 local terms energy: -246.681006 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -64.580 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -38.515 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -591.628074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.210582 (E_RNA) where: Base-Base interactions energy: -364.904 where: short stacking energy: -148.531 Base-Backbone interact. energy: 1.300 local terms energy: -228.606217 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -532.751480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.751480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157283 (E_RNA) where: Base-Base interactions energy: -322.973 where: short stacking energy: -137.015 Base-Backbone interact. energy: -1.389 local terms energy: -209.795829 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -54.395 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -19.083 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1036.015051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.015051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.364738 (E_RNA) where: Base-Base interactions energy: -698.416 where: short stacking energy: -313.670 Base-Backbone interact. energy: 0.815 local terms energy: -338.764202 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -66.919 flat angles C4'-P-C4' energy: -73.253 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1004.600096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.600096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.006173 (E_RNA) where: Base-Base interactions energy: -680.472 where: short stacking energy: -306.413 Base-Backbone interact. energy: -1.158 local terms energy: -323.376073 where: bonds (distance) C4'-P energy: -56.018 bonds (distance) P-C4' energy: -59.733 flat angles C4'-P-C4' energy: -71.673 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -89.479 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -976.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.029580 (E_RNA) where: Base-Base interactions energy: -657.493 where: short stacking energy: -283.276 Base-Backbone interact. energy: -0.383 local terms energy: -319.153459 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -72.011 flat angles P-C4'-P energy: -48.030 tors. eta vs tors. theta energy: -86.198 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -782.250706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.250706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.710421 (E_RNA) where: Base-Base interactions energy: -488.581 where: short stacking energy: -237.660 Base-Backbone interact. energy: -0.784 local terms energy: -293.345144 where: bonds (distance) C4'-P energy: -66.156 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -63.580 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -805.871731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.871731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.883178 (E_RNA) where: Base-Base interactions energy: -508.761 where: short stacking energy: -246.446 Base-Backbone interact. energy: -2.714 local terms energy: -294.408077 where: bonds (distance) C4'-P energy: -62.006 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -715.919796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.919796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.098388 (E_RNA) where: Base-Base interactions energy: -458.044 where: short stacking energy: -203.829 Base-Backbone interact. energy: -0.098 local terms energy: -257.957220 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -690.721327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.721327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.388473 (E_RNA) where: Base-Base interactions energy: -444.309 where: short stacking energy: -219.671 Base-Backbone interact. energy: 0.934 local terms energy: -248.013476 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -44.879 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -42.510 tors. eta vs tors. theta energy: -56.804 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: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -626.638028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.638028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.226379 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -176.434 Base-Backbone interact. energy: -0.162 local terms energy: -232.076044 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 1.588 (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: 284 Temperature: 1.300000 Total energy: -580.720255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091625 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -157.106 Base-Backbone interact. energy: 2.127 local terms energy: -217.830582 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -533.370366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.505535 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -136.008 Base-Backbone interact. energy: -0.099 local terms energy: -229.706568 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -30.128 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1039.135128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.135128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.287011 (E_RNA) where: Base-Base interactions energy: -696.640 where: short stacking energy: -317.876 Base-Backbone interact. energy: -0.104 local terms energy: -342.542663 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -71.618 flat angles C4'-P-C4' energy: -78.182 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -93.309 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -979.575932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.575932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.661093 (E_RNA) where: Base-Base interactions energy: -661.645 where: short stacking energy: -278.775 Base-Backbone interact. energy: -1.234 local terms energy: -316.782579 where: bonds (distance) C4'-P energy: -59.245 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -66.329 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -77.361 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -940.010961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.010961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.314590 (E_RNA) where: Base-Base interactions energy: -616.868 where: short stacking energy: -279.452 Base-Backbone interact. energy: -1.834 local terms energy: -321.612714 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -54.026 tors. eta vs tors. theta energy: -87.383 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -823.293473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.293473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.561311 (E_RNA) where: Base-Base interactions energy: -512.760 where: short stacking energy: -249.434 Base-Backbone interact. energy: -1.005 local terms energy: -309.796346 where: bonds (distance) C4'-P energy: -71.197 bonds (distance) P-C4' energy: -59.404 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -74.100 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -772.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.928916 (E_RNA) where: Base-Base interactions energy: -496.566 where: short stacking energy: -235.725 Base-Backbone interact. energy: 0.982 local terms energy: -277.344496 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -724.411849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.411849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.451648 (E_RNA) where: Base-Base interactions energy: -472.486 where: short stacking energy: -220.190 Base-Backbone interact. energy: 0.059 local terms energy: -252.024698 where: bonds (distance) C4'-P energy: -55.842 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -702.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.235893 (E_RNA) where: Base-Base interactions energy: -451.388 where: short stacking energy: -195.757 Base-Backbone interact. energy: 0.418 local terms energy: -252.265435 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -590.009312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.009312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873545 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -164.830 Base-Backbone interact. energy: 0.724 local terms energy: -220.185125 where: bonds (distance) C4'-P energy: -53.596 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 1.864 (S_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: 285 Temperature: 1.300000 Total energy: -607.703446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.703446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923384 (E_RNA) where: Base-Base interactions energy: -390.057 where: short stacking energy: -177.392 Base-Backbone interact. energy: 2.715 local terms energy: -220.580883 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -582.777512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.777512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.504075 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -170.495 Base-Backbone interact. energy: 2.228 local terms energy: -234.244911 where: bonds (distance) C4'-P energy: -51.812 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -60.017 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1044.138356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.138356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.498756 (E_RNA) where: Base-Base interactions energy: -690.725 where: short stacking energy: -322.435 Base-Backbone interact. energy: -0.078 local terms energy: -353.696475 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -59.186 flat angles C4'-P-C4' energy: -76.734 flat angles P-C4'-P energy: -54.634 tors. eta vs tors. theta energy: -102.985 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -995.310300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.310300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.617434 (E_RNA) where: Base-Base interactions energy: -654.916 where: short stacking energy: -309.069 Base-Backbone interact. energy: -0.703 local terms energy: -339.998534 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -50.403 tors. eta vs tors. theta energy: -91.449 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -960.923207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.923207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.196323 (E_RNA) where: Base-Base interactions energy: -634.047 where: short stacking energy: -301.662 Base-Backbone interact. energy: -1.722 local terms energy: -325.426893 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -96.153 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -829.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.420600 (E_RNA) where: Base-Base interactions energy: -518.042 where: short stacking energy: -257.590 Base-Backbone interact. energy: -0.958 local terms energy: -311.420119 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -59.998 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -74.961 Dist. restrs. and SS energy: 1.119 (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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -762.504535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.504535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.893409 (E_RNA) where: Base-Base interactions energy: -475.054 where: short stacking energy: -233.957 Base-Backbone interact. energy: -1.176 local terms energy: -286.662735 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -64.596 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -722.641503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.641503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.604016 (E_RNA) where: Base-Base interactions energy: -465.095 where: short stacking energy: -223.296 Base-Backbone interact. energy: -0.761 local terms energy: -257.747940 where: bonds (distance) C4'-P energy: -46.195 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -66.979 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -58.439 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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -667.670753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.670753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.847153 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -207.122 Base-Backbone interact. energy: -0.972 local terms energy: -254.054441 where: bonds (distance) C4'-P energy: -49.288 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -657.622129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.622129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.820661 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -194.619 Base-Backbone interact. energy: -1.102 local terms energy: -233.176257 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -582.548263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.548263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186935 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -154.630 Base-Backbone interact. energy: 2.093 local terms energy: -223.345932 where: bonds (distance) C4'-P energy: -62.929 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -36.670 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -569.492685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276678 (E_RNA) where: Base-Base interactions energy: -353.659 where: short stacking energy: -147.893 Base-Backbone interact. energy: -1.003 local terms energy: -215.613871 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -61.786 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -23.480 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: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1040.604896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.604896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.899060 (E_RNA) where: Base-Base interactions energy: -699.433 where: short stacking energy: -316.282 Base-Backbone interact. energy: -2.633 local terms energy: -338.832648 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -75.877 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -100.019 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1002.937676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.937676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.130873 (E_RNA) where: Base-Base interactions energy: -675.061 where: short stacking energy: -290.778 Base-Backbone interact. energy: -0.667 local terms energy: -327.402507 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -63.263 flat angles C4'-P-C4' energy: -74.437 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -956.270928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.270928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.935865 (E_RNA) where: Base-Base interactions energy: -622.306 where: short stacking energy: -289.461 Base-Backbone interact. energy: -0.906 local terms energy: -333.723925 where: bonds (distance) C4'-P energy: -57.339 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -72.539 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -83.650 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: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -798.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.207516 (E_RNA) where: Base-Base interactions energy: -500.237 where: short stacking energy: -250.344 Base-Backbone interact. energy: -1.018 local terms energy: -297.952898 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -763.707133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.707133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.160769 (E_RNA) where: Base-Base interactions energy: -472.475 where: short stacking energy: -245.227 Base-Backbone interact. energy: -1.228 local terms energy: -290.457917 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -58.954 flat angles C4'-P-C4' energy: -65.642 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -730.586283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.586283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.302592 (E_RNA) where: Base-Base interactions energy: -466.434 where: short stacking energy: -209.432 Base-Backbone interact. energy: -0.596 local terms energy: -264.271994 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -61.214 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -644.834858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.834858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.485942 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -193.239 Base-Backbone interact. energy: 3.285 local terms energy: -240.434278 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -660.280959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.280959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.221941 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -197.593 Base-Backbone interact. energy: -0.414 local terms energy: -240.723573 where: bonds (distance) C4'-P energy: -49.041 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -45.947 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -581.643401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.675483 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -170.607 Base-Backbone interact. energy: 1.548 local terms energy: -213.901844 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -55.957 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -583.985092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.985092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861104 (E_RNA) where: Base-Base interactions energy: -366.112 where: short stacking energy: -163.118 Base-Backbone interact. energy: -1.071 local terms energy: -217.677825 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1039.172539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.172539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.547338 (E_RNA) where: Base-Base interactions energy: -687.853 where: short stacking energy: -322.319 Base-Backbone interact. energy: 0.885 local terms energy: -352.579704 where: bonds (distance) C4'-P energy: -68.413 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -76.962 flat angles P-C4'-P energy: -44.301 tors. eta vs tors. theta energy: -100.908 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -985.311837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.311837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.437491 (E_RNA) where: Base-Base interactions energy: -647.906 where: short stacking energy: -300.569 Base-Backbone interact. energy: -1.555 local terms energy: -336.975769 where: bonds (distance) C4'-P energy: -58.121 bonds (distance) P-C4' energy: -68.977 flat angles C4'-P-C4' energy: -68.054 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -92.112 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -956.991122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.991122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.505336 (E_RNA) where: Base-Base interactions energy: -618.779 where: short stacking energy: -306.055 Base-Backbone interact. energy: -0.821 local terms energy: -338.905387 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -70.332 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -97.303 Dist. restrs. and SS energy: 1.514 (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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -798.402678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.808792 (E_RNA) where: Base-Base interactions energy: -506.554 where: short stacking energy: -242.930 Base-Backbone interact. energy: 2.024 local terms energy: -294.279221 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -72.162 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -758.700187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.700187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.847816 (E_RNA) where: Base-Base interactions energy: -468.341 where: short stacking energy: -213.952 Base-Backbone interact. energy: -0.062 local terms energy: -291.444328 where: bonds (distance) C4'-P energy: -64.255 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -59.960 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -729.054184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.054184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.427382 (E_RNA) where: Base-Base interactions energy: -462.973 where: short stacking energy: -215.017 Base-Backbone interact. energy: -2.162 local terms energy: -264.292306 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -69.805 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -673.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.608326 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -208.458 Base-Backbone interact. energy: -1.082 local terms energy: -247.928484 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -64.147 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -583.650074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.650074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.941520 (E_RNA) where: Base-Base interactions energy: -366.173 where: short stacking energy: -148.998 Base-Backbone interact. energy: -0.463 local terms energy: -217.306020 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -570.650272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.561086 (E_RNA) where: Base-Base interactions energy: -352.848 where: short stacking energy: -149.455 Base-Backbone interact. energy: 1.888 local terms energy: -220.601542 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -32.834 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -577.566618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.566618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886124 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -166.167 Base-Backbone interact. energy: 1.696 local terms energy: -206.525662 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -44.026 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1033.111808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.111808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.345549 (E_RNA) where: Base-Base interactions energy: -676.461 where: short stacking energy: -316.590 Base-Backbone interact. energy: -0.132 local terms energy: -356.752427 where: bonds (distance) C4'-P energy: -63.735 bonds (distance) P-C4' energy: -68.131 flat angles C4'-P-C4' energy: -71.201 flat angles P-C4'-P energy: -52.022 tors. eta vs tors. theta energy: -101.664 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -991.744791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.744791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.732909 (E_RNA) where: Base-Base interactions energy: -672.803 where: short stacking energy: -298.581 Base-Backbone interact. energy: -0.868 local terms energy: -319.062467 where: bonds (distance) C4'-P energy: -62.008 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -85.337 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -963.999522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.999522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.091653 (E_RNA) where: Base-Base interactions energy: -623.339 where: short stacking energy: -298.729 Base-Backbone interact. energy: -0.912 local terms energy: -339.839964 where: bonds (distance) C4'-P energy: -70.156 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -70.642 flat angles P-C4'-P energy: -45.068 tors. eta vs tors. theta energy: -93.444 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -778.194632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.194632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.383689 (E_RNA) where: Base-Base interactions energy: -492.955 where: short stacking energy: -211.475 Base-Backbone interact. energy: -1.358 local terms energy: -284.070270 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -40.927 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -759.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.306073 (E_RNA) where: Base-Base interactions energy: -477.458 where: short stacking energy: -230.720 Base-Backbone interact. energy: -0.867 local terms energy: -280.980751 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -56.150 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -739.592417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.592417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.606839 (E_RNA) where: Base-Base interactions energy: -477.785 where: short stacking energy: -224.629 Base-Backbone interact. energy: -1.527 local terms energy: -260.294676 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -60.765 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -670.206673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.206673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.432263 (E_RNA) where: Base-Base interactions energy: -427.387 where: short stacking energy: -192.897 Base-Backbone interact. energy: 1.862 local terms energy: -244.907619 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -61.463 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -630.375540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.375540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.902705 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -174.628 Base-Backbone interact. energy: -2.688 local terms energy: -234.311399 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -589.977008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.977008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.085995 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -155.826 Base-Backbone interact. energy: 3.738 local terms energy: -220.230432 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -29.023 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: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -571.245245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.650379 (E_RNA) where: Base-Base interactions energy: -346.381 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.996 local terms energy: -224.273134 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -53.734 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1020.622479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.622479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.068173 (E_RNA) where: Base-Base interactions energy: -688.097 where: short stacking energy: -314.257 Base-Backbone interact. energy: -0.597 local terms energy: -332.374529 where: bonds (distance) C4'-P energy: -56.423 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -96.283 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1030.338601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.338601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.938802 (E_RNA) where: Base-Base interactions energy: -677.854 where: short stacking energy: -316.075 Base-Backbone interact. energy: -0.302 local terms energy: -352.783246 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -104.874 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -950.223864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.223864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.563982 (E_RNA) where: Base-Base interactions energy: -637.664 where: short stacking energy: -279.765 Base-Backbone interact. energy: -1.474 local terms energy: -311.425775 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -810.439594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.439594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.237850 (E_RNA) where: Base-Base interactions energy: -533.876 where: short stacking energy: -274.215 Base-Backbone interact. energy: -3.303 local terms energy: -274.058832 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -73.348 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -746.846951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.366062 (E_RNA) where: Base-Base interactions energy: -477.601 where: short stacking energy: -224.868 Base-Backbone interact. energy: -0.647 local terms energy: -269.118632 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -735.554067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.554067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.786541 (E_RNA) where: Base-Base interactions energy: -459.834 where: short stacking energy: -208.372 Base-Backbone interact. energy: 0.416 local terms energy: -276.368947 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -60.355 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -49.125 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -679.840730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.840730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.812459 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -212.060 Base-Backbone interact. energy: -0.231 local terms energy: -257.945862 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -39.897 tors. eta vs tors. theta energy: -52.039 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -637.985257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.985257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.397974 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -175.752 Base-Backbone interact. energy: -2.820 local terms energy: -234.114312 where: bonds (distance) C4'-P energy: -57.715 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -575.452882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.452882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862765 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -161.768 Base-Backbone interact. energy: 5.191 local terms energy: -210.510100 where: bonds (distance) C4'-P energy: -54.335 bonds (distance) P-C4' energy: -51.859 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -529.273505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.273505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.183576 (E_RNA) where: Base-Base interactions energy: -334.941 where: short stacking energy: -150.499 Base-Backbone interact. energy: -0.404 local terms energy: -194.838613 where: bonds (distance) C4'-P energy: -56.775 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -22.981 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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1055.806373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.806373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.421191 (E_RNA) where: Base-Base interactions energy: -704.280 where: short stacking energy: -336.768 Base-Backbone interact. energy: -1.086 local terms energy: -351.054635 where: bonds (distance) C4'-P energy: -62.301 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -72.167 flat angles P-C4'-P energy: -46.813 tors. eta vs tors. theta energy: -99.129 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1034.132211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.132211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.246942 (E_RNA) where: Base-Base interactions energy: -698.289 where: short stacking energy: -321.170 Base-Backbone interact. energy: 0.176 local terms energy: -336.134309 where: bonds (distance) C4'-P energy: -67.831 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -65.362 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -99.862 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -935.934942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.934942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.303934 (E_RNA) where: Base-Base interactions energy: -608.961 where: short stacking energy: -281.159 Base-Backbone interact. energy: -0.746 local terms energy: -326.597110 where: bonds (distance) C4'-P energy: -61.790 bonds (distance) P-C4' energy: -55.057 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -52.028 tors. eta vs tors. theta energy: -86.272 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -785.658207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.658207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.962729 (E_RNA) where: Base-Base interactions energy: -501.300 where: short stacking energy: -236.084 Base-Backbone interact. energy: -1.585 local terms energy: -283.077786 where: bonds (distance) C4'-P energy: -67.301 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -59.097 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -736.696409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.696409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.870473 (E_RNA) where: Base-Base interactions energy: -461.220 where: short stacking energy: -227.938 Base-Backbone interact. energy: -1.451 local terms energy: -274.199005 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -765.741078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.741078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.128110 (E_RNA) where: Base-Base interactions energy: -489.537 where: short stacking energy: -245.353 Base-Backbone interact. energy: -0.232 local terms energy: -276.359297 where: bonds (distance) C4'-P energy: -61.111 bonds (distance) P-C4' energy: -58.472 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -62.929 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -623.426575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.426575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.230204 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -176.186 Base-Backbone interact. energy: -2.050 local terms energy: -236.705782 where: bonds (distance) C4'-P energy: -53.274 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -48.499 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -584.690201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.149965 (E_RNA) where: Base-Base interactions energy: -359.844 where: short stacking energy: -170.512 Base-Backbone interact. energy: -1.118 local terms energy: -225.188213 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -56.771 flat angles C4'-P-C4' energy: -51.475 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -30.503 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -598.598011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.598011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028870 (E_RNA) where: Base-Base interactions energy: -367.386 where: short stacking energy: -156.913 Base-Backbone interact. energy: 0.201 local terms energy: -232.844004 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -60.777 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -33.053 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -538.955051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.955051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.011979 (E_RNA) where: Base-Base interactions energy: -349.332 where: short stacking energy: -147.772 Base-Backbone interact. energy: 0.707 local terms energy: -190.386866 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1040.165466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.165466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.508749 (E_RNA) where: Base-Base interactions energy: -691.986 where: short stacking energy: -324.304 Base-Backbone interact. energy: 0.425 local terms energy: -348.948015 where: bonds (distance) C4'-P energy: -69.473 bonds (distance) P-C4' energy: -64.132 flat angles C4'-P-C4' energy: -68.006 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -98.874 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1024.837612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.837612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.858049 (E_RNA) where: Base-Base interactions energy: -694.947 where: short stacking energy: -324.147 Base-Backbone interact. energy: 1.346 local terms energy: -332.257283 where: bonds (distance) C4'-P energy: -50.766 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -71.807 flat angles P-C4'-P energy: -43.464 tors. eta vs tors. theta energy: -102.794 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: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -934.446984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.446984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.805800 (E_RNA) where: Base-Base interactions energy: -622.739 where: short stacking energy: -269.032 Base-Backbone interact. energy: -2.327 local terms energy: -310.739377 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -67.367 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -78.727 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: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -823.188159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.188159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.482335 (E_RNA) where: Base-Base interactions energy: -532.055 where: short stacking energy: -252.828 Base-Backbone interact. energy: -0.449 local terms energy: -290.978802 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -41.938 tors. eta vs tors. theta energy: -75.688 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -794.614389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.614389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.269403 (E_RNA) where: Base-Base interactions energy: -499.903 where: short stacking energy: -268.120 Base-Backbone interact. energy: -0.918 local terms energy: -294.448345 where: bonds (distance) C4'-P energy: -54.423 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -64.504 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -78.504 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -773.836817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.836817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.391168 (E_RNA) where: Base-Base interactions energy: -494.764 where: short stacking energy: -239.501 Base-Backbone interact. energy: 0.141 local terms energy: -279.768069 where: bonds (distance) C4'-P energy: -55.520 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -40.520 tors. eta vs tors. theta energy: -65.251 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -667.044424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.044424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.433902 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -202.059 Base-Backbone interact. energy: -0.629 local terms energy: -238.103266 where: bonds (distance) C4'-P energy: -48.794 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -601.628338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867114 (E_RNA) where: Base-Base interactions energy: -373.580 where: short stacking energy: -197.015 Base-Backbone interact. energy: -2.023 local terms energy: -227.263251 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -53.966 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -36.502 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -620.032834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.032834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.302331 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -179.981 Base-Backbone interact. energy: 0.017 local terms energy: -228.992321 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -53.111 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -48.034 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: 292 Temperature: 1.350000 Total energy: -569.329864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564892 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -158.928 Base-Backbone interact. energy: 0.648 local terms energy: -212.983031 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -31.824 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1047.286275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.286275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.368836 (E_RNA) where: Base-Base interactions energy: -711.997 where: short stacking energy: -330.607 Base-Backbone interact. energy: -1.875 local terms energy: -333.496880 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -67.913 flat angles P-C4'-P energy: -47.136 tors. eta vs tors. theta energy: -95.002 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1024.473032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.473032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.653254 (E_RNA) where: Base-Base interactions energy: -694.940 where: short stacking energy: -316.978 Base-Backbone interact. energy: -0.715 local terms energy: -328.997587 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -42.919 tors. eta vs tors. theta energy: -97.045 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -956.537141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.537141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.240383 (E_RNA) where: Base-Base interactions energy: -626.538 where: short stacking energy: -272.512 Base-Backbone interact. energy: 2.809 local terms energy: -333.511391 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -69.317 flat angles C4'-P-C4' energy: -67.227 flat angles P-C4'-P energy: -49.875 tors. eta vs tors. theta energy: -88.557 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -818.569098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.569098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.011251 (E_RNA) where: Base-Base interactions energy: -519.830 where: short stacking energy: -241.827 Base-Backbone interact. energy: -1.685 local terms energy: -297.497017 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -48.726 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -771.794351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.794351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.643645 (E_RNA) where: Base-Base interactions energy: -463.888 where: short stacking energy: -226.835 Base-Backbone interact. energy: -0.508 local terms energy: -308.247301 where: bonds (distance) C4'-P energy: -64.303 bonds (distance) P-C4' energy: -65.960 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -71.852 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: 293 Temperature: 1.150000 Total energy: -729.474669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.474669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.115802 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -201.535 Base-Backbone interact. energy: -1.784 local terms energy: -288.169319 where: bonds (distance) C4'-P energy: -58.630 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -45.852 tors. eta vs tors. theta energy: -53.113 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: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -639.176577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.176577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769325 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -198.425 Base-Backbone interact. energy: 1.573 local terms energy: -237.748587 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -56.772 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -617.702243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.702243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.901653 (E_RNA) where: Base-Base interactions energy: -372.001 where: short stacking energy: -178.969 Base-Backbone interact. energy: 0.498 local terms energy: -246.398424 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -66.121 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -606.575961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.575961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.094518 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -166.550 Base-Backbone interact. energy: 2.015 local terms energy: -244.330362 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -59.379 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -30.234 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -522.303924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.303924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378992 (E_RNA) where: Base-Base interactions energy: -338.048 where: short stacking energy: -144.729 Base-Backbone interact. energy: 2.461 local terms energy: -187.791148 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -22.060 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: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1048.879274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.879274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.083926 (E_RNA) where: Base-Base interactions energy: -702.403 where: short stacking energy: -315.085 Base-Backbone interact. energy: -2.702 local terms energy: -343.979470 where: bonds (distance) C4'-P energy: -61.893 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -75.845 flat angles P-C4'-P energy: -47.037 tors. eta vs tors. theta energy: -93.138 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1004.543846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.543846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.129366 (E_RNA) where: Base-Base interactions energy: -671.430 where: short stacking energy: -319.155 Base-Backbone interact. energy: -1.256 local terms energy: -332.443593 where: bonds (distance) C4'-P energy: -51.585 bonds (distance) P-C4' energy: -70.875 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -46.213 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -961.920563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.920563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.898586 (E_RNA) where: Base-Base interactions energy: -637.769 where: short stacking energy: -291.360 Base-Backbone interact. energy: -1.596 local terms energy: -323.533826 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -73.352 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -92.707 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -804.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.593566 (E_RNA) where: Base-Base interactions energy: -518.476 where: short stacking energy: -237.685 Base-Backbone interact. energy: -1.622 local terms energy: -284.495353 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -64.849 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -66.118 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -780.073887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.073887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.534057 (E_RNA) where: Base-Base interactions energy: -500.295 where: short stacking energy: -248.513 Base-Backbone interact. energy: -0.538 local terms energy: -279.701207 where: bonds (distance) C4'-P energy: -53.663 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -40.610 tors. eta vs tors. theta energy: -63.288 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -739.123593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.123593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.431256 (E_RNA) where: Base-Base interactions energy: -474.868 where: short stacking energy: -224.815 Base-Backbone interact. energy: 3.743 local terms energy: -269.306153 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -66.545 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: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -611.131644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.131644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262127 (E_RNA) where: Base-Base interactions energy: -386.527 where: short stacking energy: -175.792 Base-Backbone interact. energy: 2.522 local terms energy: -227.257208 where: bonds (distance) C4'-P energy: -37.991 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -618.914346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.914346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.588262 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -185.666 Base-Backbone interact. energy: -1.297 local terms energy: -216.040639 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -62.179 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -561.340463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.340463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.512549 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -141.358 Base-Backbone interact. energy: 1.063 local terms energy: -214.422346 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -56.867 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -548.552630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.552630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.608236 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.928 local terms energy: -183.893652 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1050.822480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.822480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.126538 (E_RNA) where: Base-Base interactions energy: -711.048 where: short stacking energy: -333.479 Base-Backbone interact. energy: 0.624 local terms energy: -340.703084 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -63.022 flat angles C4'-P-C4' energy: -74.795 flat angles P-C4'-P energy: -51.822 tors. eta vs tors. theta energy: -95.727 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -987.018654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.018654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.249389 (E_RNA) where: Base-Base interactions energy: -671.803 where: short stacking energy: -303.597 Base-Backbone interact. energy: -1.839 local terms energy: -318.607813 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -71.587 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -89.558 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -969.720011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.720011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.883113 (E_RNA) where: Base-Base interactions energy: -648.472 where: short stacking energy: -297.583 Base-Backbone interact. energy: -0.362 local terms energy: -321.049001 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -68.051 flat angles P-C4'-P energy: -43.674 tors. eta vs tors. theta energy: -91.522 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -802.149234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.149234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.898240 (E_RNA) where: Base-Base interactions energy: -500.898 where: short stacking energy: -230.630 Base-Backbone interact. energy: -0.393 local terms energy: -301.606997 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -763.907549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.907549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.584321 (E_RNA) where: Base-Base interactions energy: -477.424 where: short stacking energy: -235.581 Base-Backbone interact. energy: -0.199 local terms energy: -286.961290 where: bonds (distance) C4'-P energy: -56.356 bonds (distance) P-C4' energy: -54.231 flat angles C4'-P-C4' energy: -61.545 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -71.248 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -738.349832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.349832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.946841 (E_RNA) where: Base-Base interactions energy: -480.131 where: short stacking energy: -228.098 Base-Backbone interact. energy: 1.628 local terms energy: -260.443713 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -63.318 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -55.309 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: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -645.812554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.812554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.183997 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -183.590 Base-Backbone interact. energy: -1.274 local terms energy: -241.514655 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -583.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410467 (E_RNA) where: Base-Base interactions energy: -361.489 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.443 local terms energy: -222.478622 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -60.530 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -36.965 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -581.765424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300768 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -166.024 Base-Backbone interact. energy: 1.095 local terms energy: -219.142322 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -553.365761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.365761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992980 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.509 local terms energy: -194.273100 where: bonds (distance) C4'-P energy: -54.462 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -20.600 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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1024.934480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.934480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.189707 (E_RNA) where: Base-Base interactions energy: -695.828 where: short stacking energy: -307.203 Base-Backbone interact. energy: -1.531 local terms energy: -329.831123 where: bonds (distance) C4'-P energy: -67.081 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -88.055 Dist. restrs. and SS energy: 2.255 (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: 296 Temperature: 0.950000 Total energy: -1019.203444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.203444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.582747 (E_RNA) where: Base-Base interactions energy: -681.174 where: short stacking energy: -311.502 Base-Backbone interact. energy: -1.195 local terms energy: -337.213594 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -68.632 flat angles C4'-P-C4' energy: -76.848 flat angles P-C4'-P energy: -48.530 tors. eta vs tors. theta energy: -90.761 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1006.432784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.432784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.737315 (E_RNA) where: Base-Base interactions energy: -663.645 where: short stacking energy: -305.213 Base-Backbone interact. energy: -0.376 local terms energy: -342.716921 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -73.414 flat angles P-C4'-P energy: -50.189 tors. eta vs tors. theta energy: -99.609 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -807.463296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.463296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.938750 (E_RNA) where: Base-Base interactions energy: -514.237 where: short stacking energy: -244.816 Base-Backbone interact. energy: -0.955 local terms energy: -292.747272 where: bonds (distance) C4'-P energy: -55.468 bonds (distance) P-C4' energy: -61.998 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -745.016734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.016734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.663847 (E_RNA) where: Base-Base interactions energy: -453.874 where: short stacking energy: -216.027 Base-Backbone interact. energy: -0.209 local terms energy: -291.581379 where: bonds (distance) C4'-P energy: -60.058 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -731.214202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.214202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.422998 (E_RNA) where: Base-Base interactions energy: -465.941 where: short stacking energy: -217.193 Base-Backbone interact. energy: -0.278 local terms energy: -266.203249 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -49.053 flat angles C4'-P-C4' energy: -56.717 flat angles P-C4'-P energy: -44.049 tors. eta vs tors. theta energy: -61.039 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: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -704.434069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.434069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.175506 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -209.472 Base-Backbone interact. energy: -0.945 local terms energy: -266.020306 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -61.193 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: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -592.207579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.207579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.725662 (E_RNA) where: Base-Base interactions energy: -347.576 where: short stacking energy: -158.313 Base-Backbone interact. energy: -1.760 local terms energy: -243.390134 where: bonds (distance) C4'-P energy: -62.382 bonds (distance) P-C4' energy: -64.001 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -571.240492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897094 (E_RNA) where: Base-Base interactions energy: -343.194 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.895 local terms energy: -227.808846 where: bonds (distance) C4'-P energy: -52.935 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -560.043079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.043079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.167530 (E_RNA) where: Base-Base interactions energy: -352.204 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.965 local terms energy: -207.997804 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -40.223 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1029.896197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.896197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.285142 (E_RNA) where: Base-Base interactions energy: -693.568 where: short stacking energy: -322.492 Base-Backbone interact. energy: -1.011 local terms energy: -335.706785 where: bonds (distance) C4'-P energy: -58.083 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -73.944 flat angles P-C4'-P energy: -54.176 tors. eta vs tors. theta energy: -95.592 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1046.579816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.579816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.336805 (E_RNA) where: Base-Base interactions energy: -700.059 where: short stacking energy: -322.356 Base-Backbone interact. energy: -1.314 local terms energy: -345.964273 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -44.107 tors. eta vs tors. theta energy: -100.083 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -989.050221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.050221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.609171 (E_RNA) where: Base-Base interactions energy: -666.613 where: short stacking energy: -311.737 Base-Backbone interact. energy: -1.696 local terms energy: -321.300108 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -59.827 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -36.118 tors. eta vs tors. theta energy: -99.130 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -786.728579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.728579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.199695 (E_RNA) where: Base-Base interactions energy: -521.845 where: short stacking energy: -241.691 Base-Backbone interact. energy: 0.525 local terms energy: -265.879732 where: bonds (distance) C4'-P energy: -60.398 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -793.497317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.497317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.027183 (E_RNA) where: Base-Base interactions energy: -515.766 where: short stacking energy: -255.884 Base-Backbone interact. energy: -0.425 local terms energy: -277.836263 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -65.174 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: 297 Temperature: 1.150000 Total energy: -732.683919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.683919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.404443 (E_RNA) where: Base-Base interactions energy: -472.907 where: short stacking energy: -241.813 Base-Backbone interact. energy: -2.447 local terms energy: -258.049808 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -66.808 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: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -714.208291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.208291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.775042 (E_RNA) where: Base-Base interactions energy: -466.051 where: short stacking energy: -212.088 Base-Backbone interact. energy: 1.334 local terms energy: -250.057837 where: bonds (distance) C4'-P energy: -48.133 bonds (distance) P-C4' energy: -49.074 flat angles C4'-P-C4' energy: -60.184 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -591.350618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.350618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.043181 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -155.148 Base-Backbone interact. energy: 4.853 local terms energy: -224.488690 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -64.754 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -16.633 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -591.074637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.074637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.459858 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -166.503 Base-Backbone interact. energy: -1.909 local terms energy: -214.834757 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -35.308 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -565.581519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.581519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726084 (E_RNA) where: Base-Base interactions energy: -347.416 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.235 local terms energy: -219.075942 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1041.554101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.554101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.765777 (E_RNA) where: Base-Base interactions energy: -707.285 where: short stacking energy: -332.133 Base-Backbone interact. energy: -1.135 local terms energy: -333.345685 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -49.624 tors. eta vs tors. theta energy: -98.725 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -995.999479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.999479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.315273 (E_RNA) where: Base-Base interactions energy: -671.891 where: short stacking energy: -311.347 Base-Backbone interact. energy: -1.312 local terms energy: -323.112253 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -68.020 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -89.744 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -958.647726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.647726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.971695 (E_RNA) where: Base-Base interactions energy: -638.425 where: short stacking energy: -298.739 Base-Backbone interact. energy: 1.106 local terms energy: -321.652438 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -66.469 flat angles P-C4'-P energy: -45.166 tors. eta vs tors. theta energy: -87.177 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -823.907109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.907109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.368747 (E_RNA) where: Base-Base interactions energy: -536.254 where: short stacking energy: -252.533 Base-Backbone interact. energy: -0.000 local terms energy: -288.114779 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -59.391 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -70.931 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -802.790205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.790205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.669505 (E_RNA) where: Base-Base interactions energy: -532.705 where: short stacking energy: -242.675 Base-Backbone interact. energy: 1.382 local terms energy: -272.346488 where: bonds (distance) C4'-P energy: -57.248 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -736.568487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.568487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.782524 (E_RNA) where: Base-Base interactions energy: -469.976 where: short stacking energy: -219.942 Base-Backbone interact. energy: 0.477 local terms energy: -267.283443 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -60.282 flat angles P-C4'-P energy: -43.839 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -717.907920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.907920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.080244 (E_RNA) where: Base-Base interactions energy: -460.604 where: short stacking energy: -227.112 Base-Backbone interact. energy: -0.724 local terms energy: -256.752388 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -60.665 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -611.714535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.714535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657216 (E_RNA) where: Base-Base interactions energy: -356.410 where: short stacking energy: -161.360 Base-Backbone interact. energy: 0.214 local terms energy: -257.461899 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -64.457 flat angles P-C4'-P energy: -47.803 tors. eta vs tors. theta energy: -32.884 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: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -572.506334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.792509 (E_RNA) where: Base-Base interactions energy: -343.781 where: short stacking energy: -154.046 Base-Backbone interact. energy: 0.153 local terms energy: -230.164040 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -65.706 flat angles C4'-P-C4' energy: -49.986 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -27.538 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -569.298194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294645 (E_RNA) where: Base-Base interactions energy: -359.265 where: short stacking energy: -149.851 Base-Backbone interact. energy: 1.170 local terms energy: -212.199890 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1019.335322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.335322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.591589 (E_RNA) where: Base-Base interactions energy: -675.147 where: short stacking energy: -308.181 Base-Backbone interact. energy: -0.844 local terms energy: -343.600443 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -56.371 tors. eta vs tors. theta energy: -96.091 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -973.818214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.818214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.364080 (E_RNA) where: Base-Base interactions energy: -643.634 where: short stacking energy: -297.320 Base-Backbone interact. energy: -2.218 local terms energy: -328.512422 where: bonds (distance) C4'-P energy: -59.316 bonds (distance) P-C4' energy: -67.562 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -89.328 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -960.684189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.684189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.960721 (E_RNA) where: Base-Base interactions energy: -643.679 where: short stacking energy: -284.536 Base-Backbone interact. energy: 0.979 local terms energy: -318.260674 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -59.535 flat angles C4'-P-C4' energy: -61.157 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -91.884 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -842.914584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.914584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.154765 (E_RNA) where: Base-Base interactions energy: -535.306 where: short stacking energy: -229.065 Base-Backbone interact. energy: -1.192 local terms energy: -306.656249 where: bonds (distance) C4'-P energy: -58.868 bonds (distance) P-C4' energy: -77.123 flat angles C4'-P-C4' energy: -65.966 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -759.039600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.039600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.426408 (E_RNA) where: Base-Base interactions energy: -483.886 where: short stacking energy: -227.948 Base-Backbone interact. energy: -0.829 local terms energy: -274.711158 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -704.552696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.464007 (E_RNA) where: Base-Base interactions energy: -439.762 where: short stacking energy: -195.733 Base-Backbone interact. energy: -0.865 local terms energy: -264.837028 where: bonds (distance) C4'-P energy: -57.096 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -707.908542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.908542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.078200 (E_RNA) where: Base-Base interactions energy: -447.223 where: short stacking energy: -208.828 Base-Backbone interact. energy: -0.340 local terms energy: -260.514409 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -595.678880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.678880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809221 (E_RNA) where: Base-Base interactions energy: -363.505 where: short stacking energy: -163.660 Base-Backbone interact. energy: 1.108 local terms energy: -234.412105 where: bonds (distance) C4'-P energy: -59.172 bonds (distance) P-C4' energy: -61.036 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -23.778 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -584.349566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.349566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789555 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -186.678 Base-Backbone interact. energy: 0.446 local terms energy: -206.986600 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -31.125 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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -563.903857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.513233 (E_RNA) where: Base-Base interactions energy: -355.838 where: short stacking energy: -151.208 Base-Backbone interact. energy: 1.282 local terms energy: -209.957111 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -53.398 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1020.506623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.506623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.937235 (E_RNA) where: Base-Base interactions energy: -671.166 where: short stacking energy: -306.239 Base-Backbone interact. energy: -0.691 local terms energy: -349.080623 where: bonds (distance) C4'-P energy: -66.751 bonds (distance) P-C4' energy: -64.501 flat angles C4'-P-C4' energy: -72.889 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -100.019 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -986.742716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.742716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.166106 (E_RNA) where: Base-Base interactions energy: -651.808 where: short stacking energy: -290.064 Base-Backbone interact. energy: -1.754 local terms energy: -333.604493 where: bonds (distance) C4'-P energy: -69.691 bonds (distance) P-C4' energy: -59.948 flat angles C4'-P-C4' energy: -74.852 flat angles P-C4'-P energy: -44.235 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -960.506842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.506842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.613632 (E_RNA) where: Base-Base interactions energy: -639.991 where: short stacking energy: -292.194 Base-Backbone interact. energy: -1.285 local terms energy: -320.337734 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -68.118 flat angles C4'-P-C4' energy: -67.354 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -87.563 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -870.344011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.344011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.438866 (E_RNA) where: Base-Base interactions energy: -564.135 where: short stacking energy: -244.241 Base-Backbone interact. energy: 1.322 local terms energy: -307.625790 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -68.641 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -68.809 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -789.328052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.328052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.596854 (E_RNA) where: Base-Base interactions energy: -512.828 where: short stacking energy: -246.371 Base-Backbone interact. energy: 0.729 local terms energy: -277.497425 where: bonds (distance) C4'-P energy: -55.538 bonds (distance) P-C4' energy: -60.654 flat angles C4'-P-C4' energy: -63.267 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -713.112533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.112533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.657405 (E_RNA) where: Base-Base interactions energy: -452.851 where: short stacking energy: -216.906 Base-Backbone interact. energy: -0.089 local terms energy: -260.717390 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -697.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.833750 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -214.451 Base-Backbone interact. energy: -2.766 local terms energy: -260.777653 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -58.832 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -624.418021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.418021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.625724 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -186.355 Base-Backbone interact. energy: -0.974 local terms energy: -234.494535 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -55.040 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -562.335083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.335083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069800 (E_RNA) where: Base-Base interactions energy: -364.578 where: short stacking energy: -157.512 Base-Backbone interact. energy: -1.188 local terms energy: -197.304090 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -561.377334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203870 (E_RNA) where: Base-Base interactions energy: -351.494 where: short stacking energy: -154.082 Base-Backbone interact. energy: 1.487 local terms energy: -212.196964 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -34.539 tors. eta vs tors. theta energy: -21.038 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1030.704069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.704069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.749546 (E_RNA) where: Base-Base interactions energy: -680.211 where: short stacking energy: -314.182 Base-Backbone interact. energy: -0.588 local terms energy: -350.950982 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -77.414 flat angles P-C4'-P energy: -48.749 tors. eta vs tors. theta energy: -95.219 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -976.755656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.755656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.189718 (E_RNA) where: Base-Base interactions energy: -643.603 where: short stacking energy: -318.592 Base-Backbone interact. energy: 0.171 local terms energy: -333.758018 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -60.921 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -92.275 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -967.232983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.232983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.694062 (E_RNA) where: Base-Base interactions energy: -637.054 where: short stacking energy: -302.159 Base-Backbone interact. energy: -1.757 local terms energy: -328.882395 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -54.746 flat angles C4'-P-C4' energy: -69.794 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -854.500989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.500989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.407126 (E_RNA) where: Base-Base interactions energy: -562.898 where: short stacking energy: -248.143 Base-Backbone interact. energy: -3.125 local terms energy: -289.383521 where: bonds (distance) C4'-P energy: -55.375 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -764.573886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.573886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.829478 (E_RNA) where: Base-Base interactions energy: -479.729 where: short stacking energy: -225.734 Base-Backbone interact. energy: 1.587 local terms energy: -286.687438 where: bonds (distance) C4'-P energy: -57.781 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -737.972065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.972065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.452608 (E_RNA) where: Base-Base interactions energy: -469.918 where: short stacking energy: -231.599 Base-Backbone interact. energy: 0.225 local terms energy: -268.760069 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -66.752 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -658.591813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.591813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.149402 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -190.169 Base-Backbone interact. energy: 1.872 local terms energy: -246.132706 where: bonds (distance) C4'-P energy: -61.068 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -48.504 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -586.014943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.511814 (E_RNA) where: Base-Base interactions energy: -383.723 where: short stacking energy: -196.120 Base-Backbone interact. energy: 7.474 local terms energy: -210.262922 where: bonds (distance) C4'-P energy: -47.497 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -571.743359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768813 (E_RNA) where: Base-Base interactions energy: -358.164 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.257 local terms energy: -215.348106 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 2.025 (S_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: 301 Temperature: 1.350000 Total energy: -559.326069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653717 (E_RNA) where: Base-Base interactions energy: -348.593 where: short stacking energy: -145.227 Base-Backbone interact. energy: 1.037 local terms energy: -212.098013 where: bonds (distance) C4'-P energy: -51.802 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -48.168 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1041.062937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.062937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.465576 (E_RNA) where: Base-Base interactions energy: -682.112 where: short stacking energy: -332.539 Base-Backbone interact. energy: -1.087 local terms energy: -358.266492 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -68.830 flat angles C4'-P-C4' energy: -69.556 flat angles P-C4'-P energy: -55.718 tors. eta vs tors. theta energy: -100.465 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -988.912492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.912492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.354185 (E_RNA) where: Base-Base interactions energy: -662.669 where: short stacking energy: -331.645 Base-Backbone interact. energy: -0.867 local terms energy: -325.818193 where: bonds (distance) C4'-P energy: -58.089 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -70.801 flat angles P-C4'-P energy: -47.794 tors. eta vs tors. theta energy: -96.622 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -961.968761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.968761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.979342 (E_RNA) where: Base-Base interactions energy: -641.593 where: short stacking energy: -297.536 Base-Backbone interact. energy: -1.076 local terms energy: -320.310957 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -58.577 flat angles C4'-P-C4' energy: -71.342 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -91.997 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -841.120090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.120090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.956509 (E_RNA) where: Base-Base interactions energy: -529.770 where: short stacking energy: -234.726 Base-Backbone interact. energy: -1.915 local terms energy: -310.271593 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -60.085 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -47.060 tors. eta vs tors. theta energy: -71.589 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -760.294427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.294427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.732359 (E_RNA) where: Base-Base interactions energy: -466.471 where: short stacking energy: -221.758 Base-Backbone interact. energy: 2.308 local terms energy: -296.569655 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -70.664 flat angles C4'-P-C4' energy: -67.872 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -718.378871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.378871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.038522 (E_RNA) where: Base-Base interactions energy: -461.335 where: short stacking energy: -216.233 Base-Backbone interact. energy: 0.421 local terms energy: -258.124233 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -58.695 flat angles P-C4'-P energy: -40.008 tors. eta vs tors. theta energy: -57.110 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: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -680.151698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.151698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.282640 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -187.767 Base-Backbone interact. energy: 0.101 local terms energy: -265.247301 where: bonds (distance) C4'-P energy: -61.834 bonds (distance) P-C4' energy: -64.917 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -616.363126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.363126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.719588 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -167.160 Base-Backbone interact. energy: -1.438 local terms energy: -242.926598 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -594.894730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.500084 (E_RNA) where: Base-Base interactions energy: -348.923 where: short stacking energy: -155.095 Base-Backbone interact. energy: -1.213 local terms energy: -245.364125 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -569.418328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.258175 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -159.619 Base-Backbone interact. energy: -1.521 local terms energy: -222.646229 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1030.314544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.314544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.770256 (E_RNA) where: Base-Base interactions energy: -681.066 where: short stacking energy: -337.276 Base-Backbone interact. energy: -0.566 local terms energy: -349.138379 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -73.851 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -102.765 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: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -975.942140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.942140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.354329 (E_RNA) where: Base-Base interactions energy: -635.788 where: short stacking energy: -306.801 Base-Backbone interact. energy: -1.250 local terms energy: -339.315893 where: bonds (distance) C4'-P energy: -60.609 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -71.372 flat angles P-C4'-P energy: -51.204 tors. eta vs tors. theta energy: -88.367 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -947.527933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.527933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.620658 (E_RNA) where: Base-Base interactions energy: -628.867 where: short stacking energy: -294.878 Base-Backbone interact. energy: -0.431 local terms energy: -318.322519 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -72.949 flat angles P-C4'-P energy: -45.542 tors. eta vs tors. theta energy: -91.746 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -854.209754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.209754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.533810 (E_RNA) where: Base-Base interactions energy: -553.460 where: short stacking energy: -253.752 Base-Backbone interact. energy: -0.496 local terms energy: -300.577311 where: bonds (distance) C4'-P energy: -62.226 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -46.331 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -754.787762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.787762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.258537 (E_RNA) where: Base-Base interactions energy: -485.598 where: short stacking energy: -240.692 Base-Backbone interact. energy: -0.156 local terms energy: -269.503890 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -721.639084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.639084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.800776 (E_RNA) where: Base-Base interactions energy: -454.742 where: short stacking energy: -204.947 Base-Backbone interact. energy: -2.055 local terms energy: -265.003939 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -58.767 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -674.538469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.538469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.161974 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -211.654 Base-Backbone interact. energy: -0.774 local terms energy: -240.217025 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -580.817084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108202 (E_RNA) where: Base-Base interactions energy: -352.766 where: short stacking energy: -165.414 Base-Backbone interact. energy: 0.486 local terms energy: -230.828386 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -581.659599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.659599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293708 (E_RNA) where: Base-Base interactions energy: -340.786 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.548 local terms energy: -240.960509 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -536.934677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.353051 (E_RNA) where: Base-Base interactions energy: -339.310 where: short stacking energy: -159.909 Base-Backbone interact. energy: 3.834 local terms energy: -201.877134 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -63.776 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1034.368028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.368028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.765213 (E_RNA) where: Base-Base interactions energy: -677.584 where: short stacking energy: -315.983 Base-Backbone interact. energy: -0.300 local terms energy: -356.881669 where: bonds (distance) C4'-P energy: -70.795 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -73.748 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -96.840 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -970.974181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.974181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.568831 (E_RNA) where: Base-Base interactions energy: -627.794 where: short stacking energy: -296.158 Base-Backbone interact. energy: -1.823 local terms energy: -341.951723 where: bonds (distance) C4'-P energy: -63.392 bonds (distance) P-C4' energy: -69.401 flat angles C4'-P-C4' energy: -69.189 flat angles P-C4'-P energy: -49.068 tors. eta vs tors. theta energy: -90.901 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -960.262982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.262982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.581219 (E_RNA) where: Base-Base interactions energy: -647.569 where: short stacking energy: -284.256 Base-Backbone interact. energy: -1.323 local terms energy: -311.688839 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -49.180 tors. eta vs tors. theta energy: -81.531 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -834.975040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.975040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.383972 (E_RNA) where: Base-Base interactions energy: -546.472 where: short stacking energy: -250.157 Base-Backbone interact. energy: 1.056 local terms energy: -289.968106 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -67.847 flat angles P-C4'-P energy: -50.863 tors. eta vs tors. theta energy: -73.232 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -785.928676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.928676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.145291 (E_RNA) where: Base-Base interactions energy: -493.159 where: short stacking energy: -234.941 Base-Backbone interact. energy: -1.168 local terms energy: -291.819156 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -62.770 flat angles C4'-P-C4' energy: -58.935 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -704.671002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.671002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.048602 (E_RNA) where: Base-Base interactions energy: -448.705 where: short stacking energy: -218.356 Base-Backbone interact. energy: -0.586 local terms energy: -255.757783 where: bonds (distance) C4'-P energy: -58.386 bonds (distance) P-C4' energy: -51.182 flat angles C4'-P-C4' energy: -72.618 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -667.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.008069 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -208.752 Base-Backbone interact. energy: -0.454 local terms energy: -247.105221 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -610.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.385752 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -151.924 Base-Backbone interact. energy: 0.997 local terms energy: -226.238215 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -598.090643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.090643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685246 (E_RNA) where: Base-Base interactions energy: -375.927 where: short stacking energy: -167.662 Base-Backbone interact. energy: -1.367 local terms energy: -221.391447 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -559.562078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811901 (E_RNA) where: Base-Base interactions energy: -343.004 where: short stacking energy: -156.077 Base-Backbone interact. energy: 4.077 local terms energy: -220.885342 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -56.356 flat angles C4'-P-C4' energy: -60.022 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1041.878483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.878483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.844897 (E_RNA) where: Base-Base interactions energy: -696.005 where: short stacking energy: -318.864 Base-Backbone interact. energy: -0.132 local terms energy: -346.708551 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -103.685 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -971.492277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.492277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.958891 (E_RNA) where: Base-Base interactions energy: -629.772 where: short stacking energy: -304.894 Base-Backbone interact. energy: 0.015 local terms energy: -342.201580 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -69.090 flat angles C4'-P-C4' energy: -75.457 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -99.202 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -949.809571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.809571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.114931 (E_RNA) where: Base-Base interactions energy: -631.979 where: short stacking energy: -283.941 Base-Backbone interact. energy: 0.122 local terms energy: -318.257793 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -831.357044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.357044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.275486 (E_RNA) where: Base-Base interactions energy: -525.202 where: short stacking energy: -248.247 Base-Backbone interact. energy: 0.524 local terms energy: -307.597389 where: bonds (distance) C4'-P energy: -59.566 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -71.930 flat angles P-C4'-P energy: -41.713 tors. eta vs tors. theta energy: -75.874 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: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -809.974682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.974682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.177571 (E_RNA) where: Base-Base interactions energy: -541.905 where: short stacking energy: -240.434 Base-Backbone interact. energy: -0.271 local terms energy: -268.000987 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -698.214221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.214221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.569148 (E_RNA) where: Base-Base interactions energy: -446.440 where: short stacking energy: -217.535 Base-Backbone interact. energy: -0.867 local terms energy: -251.262232 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -59.132 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -694.294443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.294443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.491645 (E_RNA) where: Base-Base interactions energy: -436.187 where: short stacking energy: -213.274 Base-Backbone interact. energy: 2.929 local terms energy: -261.233258 where: bonds (distance) C4'-P energy: -58.090 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -620.566018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.566018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.141458 (E_RNA) where: Base-Base interactions energy: -397.128 where: short stacking energy: -177.165 Base-Backbone interact. energy: 1.475 local terms energy: -225.488957 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -568.490980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.490980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.911635 (E_RNA) where: Base-Base interactions energy: -349.706 where: short stacking energy: -154.110 Base-Backbone interact. energy: -1.016 local terms energy: -218.190065 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -58.117 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -525.210397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.210397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.133104 (E_RNA) where: Base-Base interactions energy: -345.882 where: short stacking energy: -150.810 Base-Backbone interact. energy: 2.243 local terms energy: -183.494586 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -22.554 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1042.113815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.113815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.838443 (E_RNA) where: Base-Base interactions energy: -699.409 where: short stacking energy: -332.194 Base-Backbone interact. energy: -0.085 local terms energy: -343.343665 where: bonds (distance) C4'-P energy: -58.145 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -75.600 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -96.293 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -996.152515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.152515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.599896 (E_RNA) where: Base-Base interactions energy: -641.504 where: short stacking energy: -318.457 Base-Backbone interact. energy: 0.395 local terms energy: -355.490878 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -74.866 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -98.394 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -943.649543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.649543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.828271 (E_RNA) where: Base-Base interactions energy: -618.710 where: short stacking energy: -281.609 Base-Backbone interact. energy: -0.376 local terms energy: -324.741882 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -69.867 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -84.471 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -812.635051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.635051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.848934 (E_RNA) where: Base-Base interactions energy: -512.079 where: short stacking energy: -241.626 Base-Backbone interact. energy: -0.201 local terms energy: -300.568127 where: bonds (distance) C4'-P energy: -56.472 bonds (distance) P-C4' energy: -56.644 flat angles C4'-P-C4' energy: -64.993 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -79.065 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -751.836435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.836435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.081639 (E_RNA) where: Base-Base interactions energy: -482.678 where: short stacking energy: -202.517 Base-Backbone interact. energy: 1.138 local terms energy: -270.542002 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -64.822 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -39.151 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -743.863439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.863439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.395172 (E_RNA) where: Base-Base interactions energy: -486.243 where: short stacking energy: -218.206 Base-Backbone interact. energy: 1.551 local terms energy: -259.703050 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -51.069 flat angles C4'-P-C4' energy: -67.168 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -46.922 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -691.777895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.777895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.411677 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -194.367 Base-Backbone interact. energy: -1.228 local terms energy: -260.117734 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -607.770984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.943632 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -180.434 Base-Backbone interact. energy: -0.348 local terms energy: -226.597783 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -547.544669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.549545 (E_RNA) where: Base-Base interactions energy: -331.446 where: short stacking energy: -142.385 Base-Backbone interact. energy: -0.232 local terms energy: -216.871997 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -571.481261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.481261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.667871 (E_RNA) where: Base-Base interactions energy: -350.034 where: short stacking energy: -152.553 Base-Backbone interact. energy: 2.348 local terms energy: -223.981908 where: bonds (distance) C4'-P energy: -61.729 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1032.825396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.825396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.547464 (E_RNA) where: Base-Base interactions energy: -694.404 where: short stacking energy: -317.922 Base-Backbone interact. energy: -0.036 local terms energy: -339.107580 where: bonds (distance) C4'-P energy: -61.673 bonds (distance) P-C4' energy: -59.887 flat angles C4'-P-C4' energy: -67.238 flat angles P-C4'-P energy: -49.493 tors. eta vs tors. theta energy: -100.817 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: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -999.622774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.622774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.859240 (E_RNA) where: Base-Base interactions energy: -679.522 where: short stacking energy: -311.816 Base-Backbone interact. energy: -0.861 local terms energy: -319.476369 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -69.986 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -964.375416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.375416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.657994 (E_RNA) where: Base-Base interactions energy: -648.654 where: short stacking energy: -308.013 Base-Backbone interact. energy: -1.867 local terms energy: -314.136586 where: bonds (distance) C4'-P energy: -51.910 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -64.111 flat angles P-C4'-P energy: -47.866 tors. eta vs tors. theta energy: -89.683 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -819.838955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.838955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.200925 (E_RNA) where: Base-Base interactions energy: -521.407 where: short stacking energy: -242.420 Base-Backbone interact. energy: -1.818 local terms energy: -296.975504 where: bonds (distance) C4'-P energy: -53.802 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -69.865 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -758.453940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.453940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.990895 (E_RNA) where: Base-Base interactions energy: -473.724 where: short stacking energy: -223.769 Base-Backbone interact. energy: 1.876 local terms energy: -287.143343 where: bonds (distance) C4'-P energy: -62.395 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -747.420925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.420925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.905310 (E_RNA) where: Base-Base interactions energy: -469.209 where: short stacking energy: -219.038 Base-Backbone interact. energy: -0.753 local terms energy: -277.943691 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -61.898 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -710.416810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.416810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.248765 (E_RNA) where: Base-Base interactions energy: -475.908 where: short stacking energy: -217.398 Base-Backbone interact. energy: -0.441 local terms energy: -234.900410 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -609.332046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.332046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.686096 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -163.830 Base-Backbone interact. energy: -1.650 local terms energy: -242.903763 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -58.848 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -593.566645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.781621 (E_RNA) where: Base-Base interactions energy: -380.908 where: short stacking energy: -179.780 Base-Backbone interact. energy: 1.215 local terms energy: -214.088526 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -540.457432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.457432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.883542 (E_RNA) where: Base-Base interactions energy: -350.532 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.219 local terms energy: -190.132071 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1008.473212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.473212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.825519 (E_RNA) where: Base-Base interactions energy: -690.956 where: short stacking energy: -308.969 Base-Backbone interact. energy: 0.729 local terms energy: -318.597986 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -46.460 tors. eta vs tors. theta energy: -89.101 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1014.003974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.003974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.072940 (E_RNA) where: Base-Base interactions energy: -670.067 where: short stacking energy: -321.786 Base-Backbone interact. energy: -0.848 local terms energy: -343.157709 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -75.353 flat angles P-C4'-P energy: -48.321 tors. eta vs tors. theta energy: -103.115 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -954.506735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.506735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.891723 (E_RNA) where: Base-Base interactions energy: -625.313 where: short stacking energy: -291.424 Base-Backbone interact. energy: -2.027 local terms energy: -327.550900 where: bonds (distance) C4'-P energy: -65.419 bonds (distance) P-C4' energy: -56.873 flat angles C4'-P-C4' energy: -73.146 flat angles P-C4'-P energy: -49.682 tors. eta vs tors. theta energy: -82.430 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -778.845722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.845722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.216684 (E_RNA) where: Base-Base interactions energy: -489.058 where: short stacking energy: -242.661 Base-Backbone interact. energy: 0.084 local terms energy: -290.242522 where: bonds (distance) C4'-P energy: -55.945 bonds (distance) P-C4' energy: -64.463 flat angles C4'-P-C4' energy: -61.086 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -792.142863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.142863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.877198 (E_RNA) where: Base-Base interactions energy: -508.204 where: short stacking energy: -255.545 Base-Backbone interact. energy: -1.284 local terms energy: -283.389464 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -69.375 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: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -663.540504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.540504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.972342 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -204.289 Base-Backbone interact. energy: -2.228 local terms energy: -231.879423 where: bonds (distance) C4'-P energy: -54.616 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -758.309659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.089873 (E_RNA) where: Base-Base interactions energy: -506.860 where: short stacking energy: -213.986 Base-Backbone interact. energy: -1.523 local terms energy: -250.706646 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -54.942 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -573.007007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.007007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491312 (E_RNA) where: Base-Base interactions energy: -352.189 where: short stacking energy: -151.310 Base-Backbone interact. energy: -3.347 local terms energy: -217.955528 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -23.537 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: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -593.726488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.726488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.838446 (E_RNA) where: Base-Base interactions energy: -381.781 where: short stacking energy: -190.653 Base-Backbone interact. energy: 4.013 local terms energy: -217.070362 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -34.649 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -573.005772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200796 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -163.039 Base-Backbone interact. energy: 4.766 local terms energy: -213.495374 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -61.811 flat angles C4'-P-C4' energy: -50.296 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -37.145 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: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1024.635791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.635791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.954928 (E_RNA) where: Base-Base interactions energy: -692.431 where: short stacking energy: -297.380 Base-Backbone interact. energy: -0.874 local terms energy: -331.650396 where: bonds (distance) C4'-P energy: -62.714 bonds (distance) P-C4' energy: -67.446 flat angles C4'-P-C4' energy: -72.401 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -84.304 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -985.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.784726 (E_RNA) where: Base-Base interactions energy: -648.219 where: short stacking energy: -282.475 Base-Backbone interact. energy: -2.575 local terms energy: -334.991359 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -66.448 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -86.171 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -971.357576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.357576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.860381 (E_RNA) where: Base-Base interactions energy: -646.830 where: short stacking energy: -302.680 Base-Backbone interact. energy: 2.191 local terms energy: -327.221255 where: bonds (distance) C4'-P energy: -68.855 bonds (distance) P-C4' energy: -58.798 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -810.252927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.252927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.315441 (E_RNA) where: Base-Base interactions energy: -499.734 where: short stacking energy: -241.981 Base-Backbone interact. energy: -0.743 local terms energy: -310.838877 where: bonds (distance) C4'-P energy: -65.505 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -72.231 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: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -768.390648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.390648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.976306 (E_RNA) where: Base-Base interactions energy: -488.689 where: short stacking energy: -238.226 Base-Backbone interact. energy: -0.702 local terms energy: -279.584316 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -68.062 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -754.299611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.299611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.497487 (E_RNA) where: Base-Base interactions energy: -497.746 where: short stacking energy: -219.723 Base-Backbone interact. energy: 0.606 local terms energy: -257.357128 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -59.070 flat angles C4'-P-C4' energy: -59.079 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -708.012160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.012160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.593566 (E_RNA) where: Base-Base interactions energy: -455.838 where: short stacking energy: -208.019 Base-Backbone interact. energy: -1.593 local terms energy: -251.162259 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -54.623 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -604.132170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.132170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.676623 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -182.146 Base-Backbone interact. energy: -0.397 local terms energy: -226.754365 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -33.814 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -563.591274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.365302 (E_RNA) where: Base-Base interactions energy: -352.446 where: short stacking energy: -163.798 Base-Backbone interact. energy: 2.258 local terms energy: -214.178064 where: bonds (distance) C4'-P energy: -50.255 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -37.577 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -587.842538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.872881 (E_RNA) where: Base-Base interactions energy: -369.625 where: short stacking energy: -156.069 Base-Backbone interact. energy: -1.485 local terms energy: -217.762944 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -32.106 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1034.424183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.424183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.826442 (E_RNA) where: Base-Base interactions energy: -711.997 where: short stacking energy: -305.063 Base-Backbone interact. energy: 0.876 local terms energy: -323.706330 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -68.237 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -995.688824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.688824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.800703 (E_RNA) where: Base-Base interactions energy: -647.828 where: short stacking energy: -295.861 Base-Backbone interact. energy: -1.060 local terms energy: -346.912500 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -67.149 flat angles C4'-P-C4' energy: -76.770 flat angles P-C4'-P energy: -52.500 tors. eta vs tors. theta energy: -92.020 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -975.710139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.710139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.174091 (E_RNA) where: Base-Base interactions energy: -635.814 where: short stacking energy: -309.790 Base-Backbone interact. energy: -2.535 local terms energy: -337.825741 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -64.312 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -94.248 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -811.999354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.999354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.257484 (E_RNA) where: Base-Base interactions energy: -504.084 where: short stacking energy: -249.740 Base-Backbone interact. energy: 0.175 local terms energy: -308.348421 where: bonds (distance) C4'-P energy: -61.499 bonds (distance) P-C4' energy: -60.587 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -788.498249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.498249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.808777 (E_RNA) where: Base-Base interactions energy: -502.533 where: short stacking energy: -231.556 Base-Backbone interact. energy: -1.999 local terms energy: -284.277102 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -59.548 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -718.901177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.901177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.301258 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -199.330 Base-Backbone interact. energy: -0.758 local terms energy: -271.081340 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -73.393 flat angles P-C4'-P energy: -37.784 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -708.296951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.296951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.706306 (E_RNA) where: Base-Base interactions energy: -445.515 where: short stacking energy: -196.319 Base-Backbone interact. energy: -1.203 local terms energy: -261.988732 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -63.167 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -614.429776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.429776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.154004 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -176.972 Base-Backbone interact. energy: -1.688 local terms energy: -232.346206 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -58.413 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -38.807 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -590.078451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.255445 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -163.580 Base-Backbone interact. energy: -1.164 local terms energy: -220.616048 where: bonds (distance) C4'-P energy: -55.197 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -581.620622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.839289 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.031 local terms energy: -210.102400 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1021.255132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.255132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.463503 (E_RNA) where: Base-Base interactions energy: -680.022 where: short stacking energy: -307.993 Base-Backbone interact. energy: 0.554 local terms energy: -341.995548 where: bonds (distance) C4'-P energy: -60.829 bonds (distance) P-C4' energy: -68.718 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -95.121 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1001.067041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.067041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.301032 (E_RNA) where: Base-Base interactions energy: -655.351 where: short stacking energy: -309.937 Base-Backbone interact. energy: -1.735 local terms energy: -344.215002 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -94.841 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -982.713705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.713705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.798999 (E_RNA) where: Base-Base interactions energy: -659.248 where: short stacking energy: -320.440 Base-Backbone interact. energy: -0.442 local terms energy: -323.109083 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -798.018486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.018486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.564656 (E_RNA) where: Base-Base interactions energy: -513.257 where: short stacking energy: -235.629 Base-Backbone interact. energy: 0.562 local terms energy: -285.869534 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -67.270 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -788.248216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.248216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.081378 (E_RNA) where: Base-Base interactions energy: -496.786 where: short stacking energy: -229.724 Base-Backbone interact. energy: -0.431 local terms energy: -291.864200 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -51.474 flat angles C4'-P-C4' energy: -67.967 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -70.297 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: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -697.169387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.169387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.405966 (E_RNA) where: Base-Base interactions energy: -437.962 where: short stacking energy: -196.113 Base-Backbone interact. energy: 0.343 local terms energy: -259.786265 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -691.938950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.938950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.693935 (E_RNA) where: Base-Base interactions energy: -450.940 where: short stacking energy: -204.968 Base-Backbone interact. energy: -1.250 local terms energy: -240.503900 where: bonds (distance) C4'-P energy: -38.841 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -623.419085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.419085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.062766 (E_RNA) where: Base-Base interactions energy: -377.737 where: short stacking energy: -171.794 Base-Backbone interact. energy: 0.862 local terms energy: -247.187818 where: bonds (distance) C4'-P energy: -60.352 bonds (distance) P-C4' energy: -56.602 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -567.651223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486046 (E_RNA) where: Base-Base interactions energy: -340.974 where: short stacking energy: -142.976 Base-Backbone interact. energy: 0.070 local terms energy: -227.581593 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -31.677 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: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -563.814384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.814384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.468992 (E_RNA) where: Base-Base interactions energy: -347.415 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.911 local terms energy: -216.143462 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -28.713 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1031.262342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.262342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.178542 (E_RNA) where: Base-Base interactions energy: -696.591 where: short stacking energy: -323.597 Base-Backbone interact. energy: -1.871 local terms energy: -333.716908 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -63.927 flat angles P-C4'-P energy: -47.957 tors. eta vs tors. theta energy: -104.249 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1016.359574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.715016 (E_RNA) where: Base-Base interactions energy: -688.639 where: short stacking energy: -307.049 Base-Backbone interact. energy: 0.987 local terms energy: -329.062663 where: bonds (distance) C4'-P energy: -59.723 bonds (distance) P-C4' energy: -57.318 flat angles C4'-P-C4' energy: -67.354 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -93.834 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -948.176175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.176175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.722641 (E_RNA) where: Base-Base interactions energy: -624.914 where: short stacking energy: -306.918 Base-Backbone interact. energy: -0.343 local terms energy: -323.465150 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -68.239 flat angles P-C4'-P energy: -51.812 tors. eta vs tors. theta energy: -95.505 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -795.808729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.808729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.070448 (E_RNA) where: Base-Base interactions energy: -508.758 where: short stacking energy: -232.985 Base-Backbone interact. energy: -0.944 local terms energy: -287.368026 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -64.840 flat angles C4'-P-C4' energy: -68.100 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -57.478 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -764.403189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.403189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.803634 (E_RNA) where: Base-Base interactions energy: -496.145 where: short stacking energy: -236.806 Base-Backbone interact. energy: -0.641 local terms energy: -268.017511 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -56.830 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -756.379451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.379451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.044954 (E_RNA) where: Base-Base interactions energy: -481.413 where: short stacking energy: -234.382 Base-Backbone interact. energy: -0.774 local terms energy: -274.858294 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -696.694209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.694209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.946872 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -203.992 Base-Backbone interact. energy: 0.877 local terms energy: -262.526687 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -60.291 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -648.137929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.137929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.877144 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -186.930 Base-Backbone interact. energy: -2.385 local terms energy: -236.407963 where: bonds (distance) C4'-P energy: -51.147 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -45.054 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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -595.902232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368794 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -182.321 Base-Backbone interact. energy: -0.174 local terms energy: -217.966577 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -542.679762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431643 (E_RNA) where: Base-Base interactions energy: -337.392 where: short stacking energy: -148.223 Base-Backbone interact. energy: -1.412 local terms energy: -204.627907 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1027.514513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.514513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.004952 (E_RNA) where: Base-Base interactions energy: -691.660 where: short stacking energy: -329.694 Base-Backbone interact. energy: -1.530 local terms energy: -334.814871 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -63.681 flat angles C4'-P-C4' energy: -64.896 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -100.490 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: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -982.081964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.081964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.467355 (E_RNA) where: Base-Base interactions energy: -662.355 where: short stacking energy: -296.020 Base-Backbone interact. energy: -2.461 local terms energy: -317.652229 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -59.298 flat angles C4'-P-C4' energy: -73.877 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -85.722 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -931.315923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.315923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.469295 (E_RNA) where: Base-Base interactions energy: -612.102 where: short stacking energy: -291.062 Base-Backbone interact. energy: -1.066 local terms energy: -318.300815 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -58.171 flat angles C4'-P-C4' energy: -72.931 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -86.515 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -826.931475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.931475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.901075 (E_RNA) where: Base-Base interactions energy: -526.827 where: short stacking energy: -240.045 Base-Backbone interact. energy: -1.166 local terms energy: -299.908027 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -67.782 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -758.726920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.726920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.893910 (E_RNA) where: Base-Base interactions energy: -483.455 where: short stacking energy: -238.391 Base-Backbone interact. energy: -0.559 local terms energy: -274.879614 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -62.000 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -730.850512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.850512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.029033 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -220.668 Base-Backbone interact. energy: 1.000 local terms energy: -280.194339 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -55.107 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -43.572 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -689.111748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.111748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.314491 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -189.788 Base-Backbone interact. energy: -1.089 local terms energy: -259.275946 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -60.496 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -614.686897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.686897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.031700 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -179.141 Base-Backbone interact. energy: -0.810 local terms energy: -216.984550 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -578.429719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.429719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.100473 (E_RNA) where: Base-Base interactions energy: -356.004 where: short stacking energy: -161.231 Base-Backbone interact. energy: 0.475 local terms energy: -223.571381 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -36.628 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -560.367095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.367095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.956046 (E_RNA) where: Base-Base interactions energy: -348.751 where: short stacking energy: -155.394 Base-Backbone interact. energy: -1.012 local terms energy: -211.192823 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -30.397 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: 314 Temperature: 0.900000 Total energy: -1024.930667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.930667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.169989 (E_RNA) where: Base-Base interactions energy: -677.615 where: short stacking energy: -330.655 Base-Backbone interact. energy: -0.969 local terms energy: -346.586195 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -64.915 flat angles C4'-P-C4' energy: -68.195 flat angles P-C4'-P energy: -45.486 tors. eta vs tors. theta energy: -103.292 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1002.759582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.759582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.017789 (E_RNA) where: Base-Base interactions energy: -677.715 where: short stacking energy: -292.072 Base-Backbone interact. energy: 0.471 local terms energy: -325.773442 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -73.291 flat angles P-C4'-P energy: -47.055 tors. eta vs tors. theta energy: -83.473 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -943.077998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.077998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.206794 (E_RNA) where: Base-Base interactions energy: -612.500 where: short stacking energy: -276.032 Base-Backbone interact. energy: -1.305 local terms energy: -329.401792 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -77.560 flat angles P-C4'-P energy: -45.102 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -821.028495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.028495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.303262 (E_RNA) where: Base-Base interactions energy: -526.616 where: short stacking energy: -253.635 Base-Backbone interact. energy: -0.897 local terms energy: -293.789531 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -755.361721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.361721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.073567 (E_RNA) where: Base-Base interactions energy: -472.890 where: short stacking energy: -237.185 Base-Backbone interact. energy: 0.529 local terms energy: -283.712696 where: bonds (distance) C4'-P energy: -53.633 bonds (distance) P-C4' energy: -66.859 flat angles C4'-P-C4' energy: -57.952 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -59.202 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -758.320783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.320783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.084216 (E_RNA) where: Base-Base interactions energy: -469.980 where: short stacking energy: -227.468 Base-Backbone interact. energy: -0.834 local terms energy: -288.269834 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -67.529 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -709.453267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.453267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.947354 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -192.011 Base-Backbone interact. energy: 0.787 local terms energy: -265.414730 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -644.566702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.566702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.582432 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -187.227 Base-Backbone interact. energy: 0.796 local terms energy: -238.770541 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -619.902912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.902912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.997746 (E_RNA) where: Base-Base interactions energy: -387.370 where: short stacking energy: -179.501 Base-Backbone interact. energy: -1.602 local terms energy: -232.025502 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -45.205 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: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -578.599983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.599983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162818 (E_RNA) where: Base-Base interactions energy: -353.093 where: short stacking energy: -161.701 Base-Backbone interact. energy: 0.405 local terms energy: -226.474273 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -64.223 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -35.084 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1048.193432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.193432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.520139 (E_RNA) where: Base-Base interactions energy: -702.730 where: short stacking energy: -326.906 Base-Backbone interact. energy: -1.653 local terms energy: -344.137166 where: bonds (distance) C4'-P energy: -62.194 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -50.983 tors. eta vs tors. theta energy: -94.534 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1013.642839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.642839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.119845 (E_RNA) where: Base-Base interactions energy: -678.973 where: short stacking energy: -315.806 Base-Backbone interact. energy: -0.781 local terms energy: -334.365870 where: bonds (distance) C4'-P energy: -64.357 bonds (distance) P-C4' energy: -57.094 flat angles C4'-P-C4' energy: -64.757 flat angles P-C4'-P energy: -51.184 tors. eta vs tors. theta energy: -96.973 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -959.679026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.679026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.424820 (E_RNA) where: Base-Base interactions energy: -639.299 where: short stacking energy: -305.323 Base-Backbone interact. energy: -0.283 local terms energy: -320.843481 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -67.472 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -87.361 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -789.048093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.048093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.372015 (E_RNA) where: Base-Base interactions energy: -498.128 where: short stacking energy: -226.133 Base-Backbone interact. energy: -1.500 local terms energy: -289.744149 where: bonds (distance) C4'-P energy: -51.272 bonds (distance) P-C4' energy: -62.653 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -761.294750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.294750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.186655 (E_RNA) where: Base-Base interactions energy: -473.906 where: short stacking energy: -246.087 Base-Backbone interact. energy: 2.320 local terms energy: -290.600999 where: bonds (distance) C4'-P energy: -64.618 bonds (distance) P-C4' energy: -56.313 flat angles C4'-P-C4' energy: -70.161 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -62.821 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -744.896414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.896414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.545138 (E_RNA) where: Base-Base interactions energy: -476.724 where: short stacking energy: -255.054 Base-Backbone interact. energy: -0.310 local terms energy: -268.511379 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -68.251 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -722.284718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.284718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.819520 (E_RNA) where: Base-Base interactions energy: -468.949 where: short stacking energy: -222.208 Base-Backbone interact. energy: -0.708 local terms energy: -253.161828 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -605.400798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.400798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931613 (E_RNA) where: Base-Base interactions energy: -359.490 where: short stacking energy: -175.551 Base-Backbone interact. energy: -2.822 local terms energy: -243.618998 where: bonds (distance) C4'-P energy: -60.707 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -36.275 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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -622.564750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.564750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.668109 (E_RNA) where: Base-Base interactions energy: -361.917 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.939 local terms energy: -260.811847 where: bonds (distance) C4'-P energy: -56.545 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -37.661 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -583.102671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488646 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -186.001 Base-Backbone interact. energy: -0.716 local terms energy: -211.249385 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -58.277 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1042.885443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.885443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.447704 (E_RNA) where: Base-Base interactions energy: -706.916 where: short stacking energy: -329.928 Base-Backbone interact. energy: -1.397 local terms energy: -335.134316 where: bonds (distance) C4'-P energy: -67.973 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -97.315 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1019.602457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.602457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.521684 (E_RNA) where: Base-Base interactions energy: -683.942 where: short stacking energy: -328.979 Base-Backbone interact. energy: -0.178 local terms energy: -336.401510 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -56.881 flat angles C4'-P-C4' energy: -73.751 flat angles P-C4'-P energy: -50.129 tors. eta vs tors. theta energy: -99.133 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -956.819310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.819310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.996239 (E_RNA) where: Base-Base interactions energy: -620.709 where: short stacking energy: -306.702 Base-Backbone interact. energy: -0.579 local terms energy: -335.707955 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -48.791 tors. eta vs tors. theta energy: -90.082 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -794.651739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.651739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.829787 (E_RNA) where: Base-Base interactions energy: -513.811 where: short stacking energy: -227.652 Base-Backbone interact. energy: -2.271 local terms energy: -278.748180 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -775.458143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.458143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.458143 (E_RNA) where: Base-Base interactions energy: -485.412 where: short stacking energy: -227.059 Base-Backbone interact. energy: -0.052 local terms energy: -289.993667 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -62.451 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -731.971341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.971341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.240639 (E_RNA) where: Base-Base interactions energy: -461.759 where: short stacking energy: -222.897 Base-Backbone interact. energy: -0.965 local terms energy: -269.516474 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -642.096447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.096447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.490741 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -188.262 Base-Backbone interact. energy: -1.370 local terms energy: -249.381423 where: bonds (distance) C4'-P energy: -59.049 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -627.002030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.002030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.324059 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -159.917 Base-Backbone interact. energy: -1.190 local terms energy: -227.184893 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -567.615884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959020 (E_RNA) where: Base-Base interactions energy: -354.105 where: short stacking energy: -152.691 Base-Backbone interact. energy: 0.935 local terms energy: -214.788991 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -559.772831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176321 (E_RNA) where: Base-Base interactions energy: -351.982 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.833 local terms energy: -207.361006 where: bonds (distance) C4'-P energy: -45.461 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1017.205727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.205727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.824102 (E_RNA) where: Base-Base interactions energy: -685.041 where: short stacking energy: -308.183 Base-Backbone interact. energy: -1.233 local terms energy: -331.549479 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -46.193 tors. eta vs tors. theta energy: -86.568 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1000.498637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.498637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.018423 (E_RNA) where: Base-Base interactions energy: -658.531 where: short stacking energy: -330.193 Base-Backbone interact. energy: -0.806 local terms energy: -341.680984 where: bonds (distance) C4'-P energy: -58.362 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -70.237 flat angles P-C4'-P energy: -49.644 tors. eta vs tors. theta energy: -98.685 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -977.991389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.991389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.308833 (E_RNA) where: Base-Base interactions energy: -663.984 where: short stacking energy: -301.015 Base-Backbone interact. energy: 0.143 local terms energy: -314.467666 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -72.078 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -87.138 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -796.773223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.773223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.931148 (E_RNA) where: Base-Base interactions energy: -501.265 where: short stacking energy: -236.891 Base-Backbone interact. energy: -0.024 local terms energy: -295.642432 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -72.613 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -753.733632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.733632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.870189 (E_RNA) where: Base-Base interactions energy: -493.491 where: short stacking energy: -227.734 Base-Backbone interact. energy: 0.516 local terms energy: -260.894495 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -56.669 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -736.595516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.595516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.943371 (E_RNA) where: Base-Base interactions energy: -465.200 where: short stacking energy: -232.551 Base-Backbone interact. energy: 0.116 local terms energy: -271.859424 where: bonds (distance) C4'-P energy: -53.089 bonds (distance) P-C4' energy: -58.205 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -667.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.266694 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -199.632 Base-Backbone interact. energy: -1.349 local terms energy: -249.240831 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -62.122 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -612.512595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.512595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.341150 (E_RNA) where: Base-Base interactions energy: -366.649 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.583 local terms energy: -246.109520 where: bonds (distance) C4'-P energy: -67.081 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -627.620882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.620882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.563583 (E_RNA) where: Base-Base interactions energy: -379.156 where: short stacking energy: -172.985 Base-Backbone interact. energy: -2.271 local terms energy: -247.137090 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -546.885831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.192707 (E_RNA) where: Base-Base interactions energy: -348.295 where: short stacking energy: -157.003 Base-Backbone interact. energy: 2.269 local terms energy: -201.166772 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1025.652354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.652354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.860901 (E_RNA) where: Base-Base interactions energy: -690.223 where: short stacking energy: -316.649 Base-Backbone interact. energy: -1.621 local terms energy: -334.016635 where: bonds (distance) C4'-P energy: -70.728 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -73.455 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -87.594 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -985.940790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.940790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.124239 (E_RNA) where: Base-Base interactions energy: -640.686 where: short stacking energy: -313.853 Base-Backbone interact. energy: -0.302 local terms energy: -345.136358 where: bonds (distance) C4'-P energy: -59.152 bonds (distance) P-C4' energy: -66.705 flat angles C4'-P-C4' energy: -72.000 flat angles P-C4'-P energy: -49.735 tors. eta vs tors. theta energy: -97.545 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -968.485663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.485663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.577283 (E_RNA) where: Base-Base interactions energy: -634.930 where: short stacking energy: -285.473 Base-Backbone interact. energy: -2.952 local terms energy: -330.695184 where: bonds (distance) C4'-P energy: -58.728 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -68.331 flat angles P-C4'-P energy: -54.292 tors. eta vs tors. theta energy: -85.570 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -822.003865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.003865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.269046 (E_RNA) where: Base-Base interactions energy: -516.657 where: short stacking energy: -263.338 Base-Backbone interact. energy: -1.003 local terms energy: -304.608685 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -61.517 flat angles P-C4'-P energy: -41.731 tors. eta vs tors. theta energy: -83.270 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -735.660438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.660438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.970469 (E_RNA) where: Base-Base interactions energy: -461.726 where: short stacking energy: -217.262 Base-Backbone interact. energy: -1.099 local terms energy: -273.144956 where: bonds (distance) C4'-P energy: -52.413 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -64.898 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -757.659758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.659758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.911895 (E_RNA) where: Base-Base interactions energy: -476.476 where: short stacking energy: -235.469 Base-Backbone interact. energy: -0.702 local terms energy: -280.733720 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -58.694 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -636.016672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.016672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.432161 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -185.738 Base-Backbone interact. energy: -1.065 local terms energy: -251.829451 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -59.706 flat angles C4'-P-C4' energy: -56.993 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -620.639262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.639262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.235770 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -184.954 Base-Backbone interact. energy: -1.368 local terms energy: -213.560903 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -633.306072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.306072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.601889 (E_RNA) where: Base-Base interactions energy: -386.841 where: short stacking energy: -185.036 Base-Backbone interact. energy: -1.266 local terms energy: -245.494899 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -547.353864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.353864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233104 (E_RNA) where: Base-Base interactions energy: -323.102 where: short stacking energy: -138.641 Base-Backbone interact. energy: -0.599 local terms energy: -224.532124 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -55.282 flat angles C4'-P-C4' energy: -61.112 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -30.816 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: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1011.419964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.419964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.745475 (E_RNA) where: Base-Base interactions energy: -682.671 where: short stacking energy: -297.711 Base-Backbone interact. energy: -0.867 local terms energy: -328.207474 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -86.280 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -978.480931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.480931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.893876 (E_RNA) where: Base-Base interactions energy: -642.589 where: short stacking energy: -306.352 Base-Backbone interact. energy: -0.996 local terms energy: -335.308502 where: bonds (distance) C4'-P energy: -67.302 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -71.184 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -95.187 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -981.787742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.787742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.466128 (E_RNA) where: Base-Base interactions energy: -655.883 where: short stacking energy: -321.117 Base-Backbone interact. energy: -0.020 local terms energy: -326.563097 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -60.126 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -94.044 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -798.954111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.954111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.240748 (E_RNA) where: Base-Base interactions energy: -488.455 where: short stacking energy: -233.262 Base-Backbone interact. energy: -0.729 local terms energy: -310.057442 where: bonds (distance) C4'-P energy: -66.391 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -62.202 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -68.492 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -760.405045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.405045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.513043 (E_RNA) where: Base-Base interactions energy: -472.051 where: short stacking energy: -219.233 Base-Backbone interact. energy: -1.333 local terms energy: -288.128577 where: bonds (distance) C4'-P energy: -63.276 bonds (distance) P-C4' energy: -60.090 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -750.623606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.623606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.709328 (E_RNA) where: Base-Base interactions energy: -471.042 where: short stacking energy: -234.624 Base-Backbone interact. energy: 1.205 local terms energy: -281.872543 where: bonds (distance) C4'-P energy: -60.762 bonds (distance) P-C4' energy: -61.637 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -60.154 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -624.829479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.829479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.519685 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -176.165 Base-Backbone interact. energy: -0.322 local terms energy: -235.044857 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -60.664 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -582.720375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.364156 (E_RNA) where: Base-Base interactions energy: -364.695 where: short stacking energy: -174.390 Base-Backbone interact. energy: 1.381 local terms energy: -220.049423 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -57.267 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -603.698811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498716 (E_RNA) where: Base-Base interactions energy: -374.694 where: short stacking energy: -169.887 Base-Backbone interact. energy: -0.250 local terms energy: -229.555252 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -51.212 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -564.749711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176423 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -164.158 Base-Backbone interact. energy: 4.548 local terms energy: -189.168349 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1006.775882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.775882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.143226 (E_RNA) where: Base-Base interactions energy: -677.222 where: short stacking energy: -310.571 Base-Backbone interact. energy: -1.163 local terms energy: -328.758172 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -73.627 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -91.985 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -979.039586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.039586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.158667 (E_RNA) where: Base-Base interactions energy: -638.913 where: short stacking energy: -295.004 Base-Backbone interact. energy: -1.931 local terms energy: -338.314939 where: bonds (distance) C4'-P energy: -72.586 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -71.153 flat angles P-C4'-P energy: -49.530 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -951.654534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.654534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.391481 (E_RNA) where: Base-Base interactions energy: -622.655 where: short stacking energy: -292.159 Base-Backbone interact. energy: -3.450 local terms energy: -326.286547 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -67.846 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -95.559 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -799.088121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.088121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.613793 (E_RNA) where: Base-Base interactions energy: -498.892 where: short stacking energy: -246.892 Base-Backbone interact. energy: 0.134 local terms energy: -300.855113 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -61.824 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -70.408 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -742.422756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.422756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.735136 (E_RNA) where: Base-Base interactions energy: -475.238 where: short stacking energy: -221.878 Base-Backbone interact. energy: 3.296 local terms energy: -270.793823 where: bonds (distance) C4'-P energy: -61.958 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -736.946168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.946168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.257944 (E_RNA) where: Base-Base interactions energy: -471.005 where: short stacking energy: -216.502 Base-Backbone interact. energy: -0.997 local terms energy: -265.255421 where: bonds (distance) C4'-P energy: -54.383 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -55.454 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -58.487 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -688.047017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.047017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.480993 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -208.463 Base-Backbone interact. energy: -1.163 local terms energy: -259.851344 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -59.722 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -598.529184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.529184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.835819 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -185.856 Base-Backbone interact. energy: -0.778 local terms energy: -210.550522 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -623.428443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.428443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.797762 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -192.511 Base-Backbone interact. energy: -0.867 local terms energy: -223.354548 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -552.032244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.032244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519178 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -161.525 Base-Backbone interact. energy: 3.325 local terms energy: -204.893156 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -31.208 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1032.922512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.922512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.982159 (E_RNA) where: Base-Base interactions energy: -671.350 where: short stacking energy: -309.071 Base-Backbone interact. energy: -0.369 local terms energy: -361.263017 where: bonds (distance) C4'-P energy: -66.349 bonds (distance) P-C4' energy: -72.520 flat angles C4'-P-C4' energy: -72.270 flat angles P-C4'-P energy: -54.225 tors. eta vs tors. theta energy: -95.899 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -963.469524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.469524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.753684 (E_RNA) where: Base-Base interactions energy: -637.234 where: short stacking energy: -303.081 Base-Backbone interact. energy: 0.428 local terms energy: -326.947284 where: bonds (distance) C4'-P energy: -59.238 bonds (distance) P-C4' energy: -58.032 flat angles C4'-P-C4' energy: -72.216 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -90.161 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -922.318836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.318836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.341077 (E_RNA) where: Base-Base interactions energy: -603.677 where: short stacking energy: -276.444 Base-Backbone interact. energy: -0.810 local terms energy: -317.854788 where: bonds (distance) C4'-P energy: -63.798 bonds (distance) P-C4' energy: -61.886 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -44.810 tors. eta vs tors. theta energy: -80.557 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -798.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.530931 (E_RNA) where: Base-Base interactions energy: -521.622 where: short stacking energy: -239.020 Base-Backbone interact. energy: 0.306 local terms energy: -277.214669 where: bonds (distance) C4'-P energy: -58.813 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -54.255 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -772.342302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.342302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.580778 (E_RNA) where: Base-Base interactions energy: -493.274 where: short stacking energy: -230.134 Base-Backbone interact. energy: -0.444 local terms energy: -278.863338 where: bonds (distance) C4'-P energy: -54.494 bonds (distance) P-C4' energy: -55.263 flat angles C4'-P-C4' energy: -62.212 flat angles P-C4'-P energy: -42.447 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -692.075840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.075840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.409587 (E_RNA) where: Base-Base interactions energy: -435.769 where: short stacking energy: -206.633 Base-Backbone interact. energy: -1.242 local terms energy: -255.398844 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -40.755 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -732.973211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.973211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.567411 (E_RNA) where: Base-Base interactions energy: -465.474 where: short stacking energy: -211.625 Base-Backbone interact. energy: 0.381 local terms energy: -268.474280 where: bonds (distance) C4'-P energy: -57.169 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -52.942 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -647.910219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.910219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.320147 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -179.492 Base-Backbone interact. energy: -1.747 local terms energy: -233.450199 where: bonds (distance) C4'-P energy: -60.859 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -599.291745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.291745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.602606 (E_RNA) where: Base-Base interactions energy: -371.419 where: short stacking energy: -166.125 Base-Backbone interact. energy: 4.851 local terms energy: -233.034438 where: bonds (distance) C4'-P energy: -50.015 bonds (distance) P-C4' energy: -52.396 flat angles C4'-P-C4' energy: -54.908 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -30.075 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -558.541512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.541512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.485480 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -142.461 Base-Backbone interact. energy: -1.989 local terms energy: -219.273530 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -36.624 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -984.245197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.477217 (E_RNA) where: Base-Base interactions energy: -641.346 where: short stacking energy: -299.289 Base-Backbone interact. energy: -1.382 local terms energy: -341.749252 where: bonds (distance) C4'-P energy: -70.283 bonds (distance) P-C4' energy: -62.556 flat angles C4'-P-C4' energy: -73.188 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -90.769 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -984.953829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.953829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.086460 (E_RNA) where: Base-Base interactions energy: -662.011 where: short stacking energy: -306.170 Base-Backbone interact. energy: -0.839 local terms energy: -322.236140 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -60.508 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -50.864 tors. eta vs tors. theta energy: -89.088 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -919.317129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.317129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.568642 (E_RNA) where: Base-Base interactions energy: -605.117 where: short stacking energy: -295.478 Base-Backbone interact. energy: 0.838 local terms energy: -315.289578 where: bonds (distance) C4'-P energy: -62.113 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -70.434 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -80.726 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -814.389032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.389032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.589952 (E_RNA) where: Base-Base interactions energy: -517.895 where: short stacking energy: -249.782 Base-Backbone interact. energy: -1.864 local terms energy: -294.830492 where: bonds (distance) C4'-P energy: -66.634 bonds (distance) P-C4' energy: -60.267 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -749.339794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.339794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.921922 (E_RNA) where: Base-Base interactions energy: -486.105 where: short stacking energy: -237.062 Base-Backbone interact. energy: -0.380 local terms energy: -263.436789 where: bonds (distance) C4'-P energy: -61.931 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -674.053680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.385696 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -201.521 Base-Backbone interact. energy: 0.077 local terms energy: -248.095102 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -702.211578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.211578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.673128 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -184.228 Base-Backbone interact. energy: 0.542 local terms energy: -275.911914 where: bonds (distance) C4'-P energy: -58.515 bonds (distance) P-C4' energy: -59.421 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -43.900 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -675.672943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.672943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.819163 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -203.697 Base-Backbone interact. energy: -1.323 local terms energy: -235.926882 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -43.331 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: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -616.725340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.725340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.142763 (E_RNA) where: Base-Base interactions energy: -387.457 where: short stacking energy: -180.780 Base-Backbone interact. energy: -1.200 local terms energy: -228.486191 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -54.471 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -39.736 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -531.294961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.294961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092874 (E_RNA) where: Base-Base interactions energy: -331.093 where: short stacking energy: -143.258 Base-Backbone interact. energy: 1.004 local terms energy: -202.003636 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1004.156235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.156235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.585263 (E_RNA) where: Base-Base interactions energy: -657.130 where: short stacking energy: -307.875 Base-Backbone interact. energy: -1.440 local terms energy: -346.015572 where: bonds (distance) C4'-P energy: -64.777 bonds (distance) P-C4' energy: -61.473 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -94.153 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -993.287714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.287714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.467274 (E_RNA) where: Base-Base interactions energy: -679.562 where: short stacking energy: -301.668 Base-Backbone interact. energy: -0.833 local terms energy: -313.072025 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -68.188 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -88.828 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -983.546157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.546157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.334019 (E_RNA) where: Base-Base interactions energy: -667.510 where: short stacking energy: -304.212 Base-Backbone interact. energy: -2.262 local terms energy: -314.561992 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -89.880 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -783.185684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.185684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.259256 (E_RNA) where: Base-Base interactions energy: -498.879 where: short stacking energy: -218.625 Base-Backbone interact. energy: -1.380 local terms energy: -283.000017 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -71.177 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -769.072796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.072796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.808379 (E_RNA) where: Base-Base interactions energy: -493.096 where: short stacking energy: -235.903 Base-Backbone interact. energy: -0.473 local terms energy: -276.239140 where: bonds (distance) C4'-P energy: -64.012 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -40.629 tors. eta vs tors. theta energy: -54.478 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -752.940087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.940087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.374333 (E_RNA) where: Base-Base interactions energy: -484.500 where: short stacking energy: -221.041 Base-Backbone interact. energy: 1.348 local terms energy: -270.223125 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -62.151 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -687.614404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.614404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.016339 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -200.715 Base-Backbone interact. energy: -1.952 local terms energy: -259.894127 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -61.559 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -627.765795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.765795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.756343 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -186.607 Base-Backbone interact. energy: -2.240 local terms energy: -247.270640 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -652.780441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.780441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.447324 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -198.812 Base-Backbone interact. energy: -0.379 local terms energy: -243.675221 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -576.633074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.560095 (E_RNA) where: Base-Base interactions energy: -343.701 where: short stacking energy: -172.678 Base-Backbone interact. energy: 2.842 local terms energy: -236.700910 where: bonds (distance) C4'-P energy: -58.579 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -35.712 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: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1034.377383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.377383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.108515 (E_RNA) where: Base-Base interactions energy: -683.201 where: short stacking energy: -324.356 Base-Backbone interact. energy: 0.259 local terms energy: -352.165624 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -58.934 flat angles C4'-P-C4' energy: -79.772 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -101.161 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -980.331677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.331677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.655672 (E_RNA) where: Base-Base interactions energy: -652.359 where: short stacking energy: -292.454 Base-Backbone interact. energy: -1.256 local terms energy: -327.040595 where: bonds (distance) C4'-P energy: -70.362 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -64.942 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -91.033 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -947.559851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.559851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.745136 (E_RNA) where: Base-Base interactions energy: -624.831 where: short stacking energy: -292.208 Base-Backbone interact. energy: 4.932 local terms energy: -327.845546 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -62.345 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -91.160 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -782.607031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.607031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.905365 (E_RNA) where: Base-Base interactions energy: -491.983 where: short stacking energy: -243.554 Base-Backbone interact. energy: -0.450 local terms energy: -290.472177 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -63.479 flat angles P-C4'-P energy: -42.414 tors. eta vs tors. theta energy: -79.068 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -752.232117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.232117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.409303 (E_RNA) where: Base-Base interactions energy: -476.492 where: short stacking energy: -222.069 Base-Backbone interact. energy: -0.001 local terms energy: -275.915441 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -60.117 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -46.564 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -735.136375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.136375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.208227 (E_RNA) where: Base-Base interactions energy: -465.040 where: short stacking energy: -214.206 Base-Backbone interact. energy: -2.124 local terms energy: -268.044487 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -53.757 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -51.549 tors. eta vs tors. theta energy: -60.591 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -624.389950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.389950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.157607 (E_RNA) where: Base-Base interactions energy: -368.526 where: short stacking energy: -180.316 Base-Backbone interact. energy: 0.535 local terms energy: -257.166485 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -44.587 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: 324 Temperature: 1.250000 Total energy: -610.102789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.102789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.457687 (E_RNA) where: Base-Base interactions energy: -369.664 where: short stacking energy: -159.689 Base-Backbone interact. energy: -1.790 local terms energy: -239.003170 where: bonds (distance) C4'-P energy: -48.184 bonds (distance) P-C4' energy: -66.674 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -569.375229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763291 (E_RNA) where: Base-Base interactions energy: -361.626 where: short stacking energy: -154.134 Base-Backbone interact. energy: 0.967 local terms energy: -209.104070 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -54.580 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -43.014 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -598.972756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.545056 (E_RNA) where: Base-Base interactions energy: -374.913 where: short stacking energy: -166.795 Base-Backbone interact. energy: 1.970 local terms energy: -226.601683 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1030.492780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.492780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.865986 (E_RNA) where: Base-Base interactions energy: -678.351 where: short stacking energy: -316.613 Base-Backbone interact. energy: -2.807 local terms energy: -349.707810 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -66.081 flat angles C4'-P-C4' energy: -75.011 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -98.021 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -992.009306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.009306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.199015 (E_RNA) where: Base-Base interactions energy: -664.476 where: short stacking energy: -316.959 Base-Backbone interact. energy: -0.210 local terms energy: -327.513265 where: bonds (distance) C4'-P energy: -60.025 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -99.897 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -956.172771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.172771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.584010 (E_RNA) where: Base-Base interactions energy: -638.875 where: short stacking energy: -285.780 Base-Backbone interact. energy: -0.823 local terms energy: -316.886436 where: bonds (distance) C4'-P energy: -64.727 bonds (distance) P-C4' energy: -54.703 flat angles C4'-P-C4' energy: -69.598 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -821.041441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.041441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.162204 (E_RNA) where: Base-Base interactions energy: -530.315 where: short stacking energy: -240.081 Base-Backbone interact. energy: -2.062 local terms energy: -288.784927 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -60.528 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -49.676 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -771.380565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.380565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.507951 (E_RNA) where: Base-Base interactions energy: -480.429 where: short stacking energy: -220.348 Base-Backbone interact. energy: -0.712 local terms energy: -290.366433 where: bonds (distance) C4'-P energy: -56.616 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -62.930 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -727.044553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.044553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.677366 (E_RNA) where: Base-Base interactions energy: -464.339 where: short stacking energy: -214.646 Base-Backbone interact. energy: 1.344 local terms energy: -264.682214 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -63.871 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -49.498 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: 325 Temperature: 1.200000 Total energy: -667.754912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.754912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.849731 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -205.042 Base-Backbone interact. energy: -0.358 local terms energy: -230.935406 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -605.619335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.164966 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -178.794 Base-Backbone interact. energy: -0.851 local terms energy: -231.830525 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -609.056144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.056144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662773 (E_RNA) where: Base-Base interactions energy: -389.680 where: short stacking energy: -191.964 Base-Backbone interact. energy: -1.956 local terms energy: -218.026769 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -566.512293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631151 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -148.678 Base-Backbone interact. energy: 0.294 local terms energy: -196.870025 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1037.185975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.185975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.185752 (E_RNA) where: Base-Base interactions energy: -684.393 where: short stacking energy: -325.188 Base-Backbone interact. energy: -0.676 local terms energy: -353.116948 where: bonds (distance) C4'-P energy: -54.275 bonds (distance) P-C4' energy: -66.337 flat angles C4'-P-C4' energy: -78.076 flat angles P-C4'-P energy: -53.122 tors. eta vs tors. theta energy: -101.307 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1006.584549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.584549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.083370 (E_RNA) where: Base-Base interactions energy: -651.728 where: short stacking energy: -299.815 Base-Backbone interact. energy: -0.898 local terms energy: -354.457410 where: bonds (distance) C4'-P energy: -69.055 bonds (distance) P-C4' energy: -66.603 flat angles C4'-P-C4' energy: -70.819 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -96.503 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -938.677306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.677306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.728106 (E_RNA) where: Base-Base interactions energy: -614.277 where: short stacking energy: -275.309 Base-Backbone interact. energy: -1.399 local terms energy: -324.052329 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -62.566 flat angles P-C4'-P energy: -53.830 tors. eta vs tors. theta energy: -79.422 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -862.884196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.884196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.238433 (E_RNA) where: Base-Base interactions energy: -563.719 where: short stacking energy: -279.123 Base-Backbone interact. energy: -0.391 local terms energy: -299.127577 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -77.747 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -750.987489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.987489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.936272 (E_RNA) where: Base-Base interactions energy: -465.120 where: short stacking energy: -208.681 Base-Backbone interact. energy: 1.067 local terms energy: -287.883054 where: bonds (distance) C4'-P energy: -59.730 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -68.699 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -51.654 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: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -726.729779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.729779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.187325 (E_RNA) where: Base-Base interactions energy: -472.340 where: short stacking energy: -227.071 Base-Backbone interact. energy: -2.211 local terms energy: -252.635887 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -44.777 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -669.670908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.670908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.974295 (E_RNA) where: Base-Base interactions energy: -396.593 where: short stacking energy: -198.019 Base-Backbone interact. energy: -0.850 local terms energy: -273.531165 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -54.789 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -613.604568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.604568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.209669 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -165.585 Base-Backbone interact. energy: -1.127 local terms energy: -244.142828 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -66.625 flat angles C4'-P-C4' energy: -55.351 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -600.168663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.168663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.770090 (E_RNA) where: Base-Base interactions energy: -399.120 where: short stacking energy: -169.127 Base-Backbone interact. energy: -1.311 local terms energy: -200.338515 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -605.324668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817985 (E_RNA) where: Base-Base interactions energy: -365.016 where: short stacking energy: -159.339 Base-Backbone interact. energy: -1.811 local terms energy: -238.991062 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1033.541719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.541719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.757909 (E_RNA) where: Base-Base interactions energy: -678.154 where: short stacking energy: -312.399 Base-Backbone interact. energy: -1.529 local terms energy: -354.075068 where: bonds (distance) C4'-P energy: -66.671 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -74.491 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -98.285 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -978.927527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.927527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.027578 (E_RNA) where: Base-Base interactions energy: -656.817 where: short stacking energy: -312.736 Base-Backbone interact. energy: -0.635 local terms energy: -321.575290 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -71.085 flat angles P-C4'-P energy: -45.343 tors. eta vs tors. theta energy: -98.524 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -953.203370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.203370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.384707 (E_RNA) where: Base-Base interactions energy: -625.685 where: short stacking energy: -296.431 Base-Backbone interact. energy: 0.084 local terms energy: -327.784613 where: bonds (distance) C4'-P energy: -56.117 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -75.755 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -90.394 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -877.922092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.922092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.225312 (E_RNA) where: Base-Base interactions energy: -576.211 where: short stacking energy: -257.462 Base-Backbone interact. energy: -1.146 local terms energy: -300.868383 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -65.324 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -79.810 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -790.139403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.139403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.361392 (E_RNA) where: Base-Base interactions energy: -497.846 where: short stacking energy: -233.364 Base-Backbone interact. energy: 0.297 local terms energy: -292.813006 where: bonds (distance) C4'-P energy: -58.769 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -59.903 flat angles P-C4'-P energy: -38.189 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -730.681009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.681009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.115927 (E_RNA) where: Base-Base interactions energy: -481.234 where: short stacking energy: -218.626 Base-Backbone interact. energy: -0.608 local terms energy: -249.273491 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -48.542 flat angles C4'-P-C4' energy: -69.014 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -671.378452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.378452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.549271 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -203.421 Base-Backbone interact. energy: -0.003 local terms energy: -249.458208 where: bonds (distance) C4'-P energy: -55.186 bonds (distance) P-C4' energy: -57.276 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -677.245918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.245918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.889123 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -193.279 Base-Backbone interact. energy: -0.975 local terms energy: -273.336737 where: bonds (distance) C4'-P energy: -65.219 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -59.023 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -605.642783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887711 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -169.157 Base-Backbone interact. energy: -1.220 local terms energy: -232.640309 where: bonds (distance) C4'-P energy: -58.670 bonds (distance) P-C4' energy: -59.343 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -38.648 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -593.630727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.630727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943399 (E_RNA) where: Base-Base interactions energy: -370.037 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.936 local terms energy: -222.970522 where: bonds (distance) C4'-P energy: -52.093 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1020.530095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.530095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.861853 (E_RNA) where: Base-Base interactions energy: -673.113 where: short stacking energy: -333.176 Base-Backbone interact. energy: -1.341 local terms energy: -346.407767 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -71.855 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -53.419 tors. eta vs tors. theta energy: -100.917 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -995.022251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.022251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.380258 (E_RNA) where: Base-Base interactions energy: -652.800 where: short stacking energy: -305.200 Base-Backbone interact. energy: -1.727 local terms energy: -340.853293 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -64.760 flat angles C4'-P-C4' energy: -71.346 flat angles P-C4'-P energy: -48.950 tors. eta vs tors. theta energy: -96.483 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -950.620245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.620245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.817328 (E_RNA) where: Base-Base interactions energy: -646.305 where: short stacking energy: -299.667 Base-Backbone interact. energy: 0.013 local terms energy: -304.524942 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -881.759799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.759799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.538266 (E_RNA) where: Base-Base interactions energy: -569.382 where: short stacking energy: -276.981 Base-Backbone interact. energy: -0.633 local terms energy: -312.522581 where: bonds (distance) C4'-P energy: -58.325 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -91.540 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -792.807934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.807934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.091352 (E_RNA) where: Base-Base interactions energy: -508.077 where: short stacking energy: -245.474 Base-Backbone interact. energy: -0.597 local terms energy: -284.417266 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -72.562 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -764.892264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.406341 (E_RNA) where: Base-Base interactions energy: -493.396 where: short stacking energy: -232.760 Base-Backbone interact. energy: 0.096 local terms energy: -272.105853 where: bonds (distance) C4'-P energy: -49.172 bonds (distance) P-C4' energy: -70.029 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -64.020 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -677.141163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.141163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.436820 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -197.976 Base-Backbone interact. energy: 0.216 local terms energy: -251.597323 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -55.398 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -652.978160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.978160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.220717 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -190.276 Base-Backbone interact. energy: -1.218 local terms energy: -249.573621 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -65.667 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -53.878 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -612.820613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.820613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.889386 (E_RNA) where: Base-Base interactions energy: -375.243 where: short stacking energy: -171.261 Base-Backbone interact. energy: -1.121 local terms energy: -236.525266 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -557.621362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.621362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.195346 (E_RNA) where: Base-Base interactions energy: -358.856 where: short stacking energy: -162.723 Base-Backbone interact. energy: -1.219 local terms energy: -198.121091 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -35.052 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1006.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.812816 (E_RNA) where: Base-Base interactions energy: -662.140 where: short stacking energy: -337.251 Base-Backbone interact. energy: -0.680 local terms energy: -343.992548 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -68.687 flat angles C4'-P-C4' energy: -73.937 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -101.276 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -996.193550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.193550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.090431 (E_RNA) where: Base-Base interactions energy: -661.980 where: short stacking energy: -310.141 Base-Backbone interact. energy: 1.048 local terms energy: -336.158472 where: bonds (distance) C4'-P energy: -59.436 bonds (distance) P-C4' energy: -72.970 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -93.451 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -971.397360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.397360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.103308 (E_RNA) where: Base-Base interactions energy: -636.139 where: short stacking energy: -289.839 Base-Backbone interact. energy: -1.435 local terms energy: -334.529691 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -68.674 flat angles C4'-P-C4' energy: -69.808 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -85.182 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: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -890.022310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.022310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.804890 (E_RNA) where: Base-Base interactions energy: -570.573 where: short stacking energy: -282.168 Base-Backbone interact. energy: -1.428 local terms energy: -318.803303 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -85.908 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: 329 Temperature: 1.100000 Total energy: -755.359439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.359439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.036816 (E_RNA) where: Base-Base interactions energy: -474.126 where: short stacking energy: -236.790 Base-Backbone interact. energy: -1.267 local terms energy: -280.643346 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -67.402 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -59.020 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: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -752.668516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.668516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.015782 (E_RNA) where: Base-Base interactions energy: -480.250 where: short stacking energy: -231.407 Base-Backbone interact. energy: -1.341 local terms energy: -272.425527 where: bonds (distance) C4'-P energy: -54.962 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -59.858 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -59.467 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -716.620315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.620315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.127645 (E_RNA) where: Base-Base interactions energy: -442.594 where: short stacking energy: -208.174 Base-Backbone interact. energy: -2.117 local terms energy: -272.416670 where: bonds (distance) C4'-P energy: -55.334 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -43.574 tors. eta vs tors. theta energy: -60.421 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: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -647.127242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.127242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.587220 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -190.375 Base-Backbone interact. energy: -2.259 local terms energy: -251.440633 where: bonds (distance) C4'-P energy: -50.192 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -611.597441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.597441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.209281 (E_RNA) where: Base-Base interactions energy: -375.503 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.315 local terms energy: -237.391683 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 1.612 (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: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -539.019210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.019210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.627452 (E_RNA) where: Base-Base interactions energy: -341.372 where: short stacking energy: -153.338 Base-Backbone interact. energy: -0.208 local terms energy: -198.047617 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1030.358765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.358765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.216871 (E_RNA) where: Base-Base interactions energy: -671.326 where: short stacking energy: -325.200 Base-Backbone interact. energy: -0.954 local terms energy: -358.937548 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -69.568 flat angles C4'-P-C4' energy: -73.565 flat angles P-C4'-P energy: -50.470 tors. eta vs tors. theta energy: -107.182 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -988.356247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.356247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.499014 (E_RNA) where: Base-Base interactions energy: -642.902 where: short stacking energy: -302.283 Base-Backbone interact. energy: -0.900 local terms energy: -344.697587 where: bonds (distance) C4'-P energy: -72.250 bonds (distance) P-C4' energy: -57.158 flat angles C4'-P-C4' energy: -74.737 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -94.408 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -960.746809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.746809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.100581 (E_RNA) where: Base-Base interactions energy: -635.610 where: short stacking energy: -280.669 Base-Backbone interact. energy: -1.111 local terms energy: -324.379720 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -64.983 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -850.140504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.140504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.730473 (E_RNA) where: Base-Base interactions energy: -536.303 where: short stacking energy: -261.896 Base-Backbone interact. energy: -0.980 local terms energy: -313.446949 where: bonds (distance) C4'-P energy: -58.138 bonds (distance) P-C4' energy: -58.985 flat angles C4'-P-C4' energy: -68.676 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -790.335496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.335496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.743724 (E_RNA) where: Base-Base interactions energy: -491.862 where: short stacking energy: -240.473 Base-Backbone interact. energy: -0.537 local terms energy: -298.345097 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -68.231 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -736.948168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.948168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.070469 (E_RNA) where: Base-Base interactions energy: -460.317 where: short stacking energy: -226.344 Base-Backbone interact. energy: -0.880 local terms energy: -276.873324 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -63.895 flat angles C4'-P-C4' energy: -59.747 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -61.358 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: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -720.902167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.902167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.121199 (E_RNA) where: Base-Base interactions energy: -448.656 where: short stacking energy: -220.735 Base-Backbone interact. energy: -1.060 local terms energy: -271.405620 where: bonds (distance) C4'-P energy: -56.531 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -64.506 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -60.475 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -610.540253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.540253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.142475 (E_RNA) where: Base-Base interactions energy: -378.609 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.737 local terms energy: -231.796940 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -608.589005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.589005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.506991 (E_RNA) where: Base-Base interactions energy: -383.251 where: short stacking energy: -184.612 Base-Backbone interact. energy: 2.515 local terms energy: -228.771341 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -574.943424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.498093 (E_RNA) where: Base-Base interactions energy: -357.755 where: short stacking energy: -152.757 Base-Backbone interact. energy: -1.219 local terms energy: -216.524195 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1006.972942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.972942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.574732 (E_RNA) where: Base-Base interactions energy: -656.027 where: short stacking energy: -310.583 Base-Backbone interact. energy: -0.136 local terms energy: -351.411973 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -64.344 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -103.019 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -967.788951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.788951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.986226 (E_RNA) where: Base-Base interactions energy: -637.476 where: short stacking energy: -296.170 Base-Backbone interact. energy: -1.363 local terms energy: -329.146969 where: bonds (distance) C4'-P energy: -50.845 bonds (distance) P-C4' energy: -63.202 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -52.352 tors. eta vs tors. theta energy: -90.962 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -957.663800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.663800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.368076 (E_RNA) where: Base-Base interactions energy: -636.731 where: short stacking energy: -289.432 Base-Backbone interact. energy: 1.401 local terms energy: -323.037744 where: bonds (distance) C4'-P energy: -59.588 bonds (distance) P-C4' energy: -65.090 flat angles C4'-P-C4' energy: -70.376 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -872.574450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.574450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.473720 (E_RNA) where: Base-Base interactions energy: -576.040 where: short stacking energy: -277.512 Base-Backbone interact. energy: -1.231 local terms energy: -296.203522 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -71.605 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -751.847178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.847178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.091492 (E_RNA) where: Base-Base interactions energy: -480.108 where: short stacking energy: -232.283 Base-Backbone interact. energy: 2.620 local terms energy: -274.603334 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -40.451 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -736.538134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.538134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.477465 (E_RNA) where: Base-Base interactions energy: -465.943 where: short stacking energy: -225.813 Base-Backbone interact. energy: 1.870 local terms energy: -273.404367 where: bonds (distance) C4'-P energy: -53.643 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -64.092 Dist. restrs. and SS energy: 0.939 (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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -724.714473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.714473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.907355 (E_RNA) where: Base-Base interactions energy: -465.826 where: short stacking energy: -212.539 Base-Backbone interact. energy: -1.049 local terms energy: -258.032187 where: bonds (distance) C4'-P energy: -53.939 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -61.696 flat angles P-C4'-P energy: -41.941 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -645.886765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.886765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.314397 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -199.572 Base-Backbone interact. energy: -0.659 local terms energy: -235.739162 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -55.162 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -592.069557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.783502 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -175.801 Base-Backbone interact. energy: 0.184 local terms energy: -203.910267 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -28.920 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -538.672169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.672169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.405371 (E_RNA) where: Base-Base interactions energy: -323.237 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.480 local terms energy: -215.688199 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -60.354 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1000.442068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.442068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.171390 (E_RNA) where: Base-Base interactions energy: -663.025 where: short stacking energy: -314.014 Base-Backbone interact. energy: 0.368 local terms energy: -338.514271 where: bonds (distance) C4'-P energy: -59.005 bonds (distance) P-C4' energy: -67.657 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -38.944 tors. eta vs tors. theta energy: -97.263 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -959.843746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.843746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.191687 (E_RNA) where: Base-Base interactions energy: -644.296 where: short stacking energy: -295.814 Base-Backbone interact. energy: -2.166 local terms energy: -313.728804 where: bonds (distance) C4'-P energy: -60.183 bonds (distance) P-C4' energy: -52.581 flat angles C4'-P-C4' energy: -71.038 flat angles P-C4'-P energy: -46.590 tors. eta vs tors. theta energy: -83.337 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -953.372075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.372075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.720942 (E_RNA) where: Base-Base interactions energy: -632.540 where: short stacking energy: -301.692 Base-Backbone interact. energy: -0.729 local terms energy: -320.451920 where: bonds (distance) C4'-P energy: -58.408 bonds (distance) P-C4' energy: -55.910 flat angles C4'-P-C4' energy: -70.498 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -92.069 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -847.883135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.883135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.058300 (E_RNA) where: Base-Base interactions energy: -531.033 where: short stacking energy: -251.377 Base-Backbone interact. energy: -0.028 local terms energy: -316.997034 where: bonds (distance) C4'-P energy: -65.431 bonds (distance) P-C4' energy: -57.088 flat angles C4'-P-C4' energy: -70.312 flat angles P-C4'-P energy: -53.380 tors. eta vs tors. theta energy: -70.786 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -742.692621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.692621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.471245 (E_RNA) where: Base-Base interactions energy: -471.924 where: short stacking energy: -245.588 Base-Backbone interact. energy: -1.309 local terms energy: -270.238658 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -60.945 flat angles C4'-P-C4' energy: -61.700 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -729.086283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.086283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.425223 (E_RNA) where: Base-Base interactions energy: -454.177 where: short stacking energy: -207.946 Base-Backbone interact. energy: -0.989 local terms energy: -275.258879 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -64.646 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -709.612552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.612552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.144789 (E_RNA) where: Base-Base interactions energy: -458.314 where: short stacking energy: -204.072 Base-Backbone interact. energy: -2.092 local terms energy: -249.739332 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -51.387 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -672.126764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.447627 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -180.283 Base-Backbone interact. energy: -0.171 local terms energy: -241.170304 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -590.989253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.989253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159704 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.655 local terms energy: -239.682663 where: bonds (distance) C4'-P energy: -52.103 bonds (distance) P-C4' energy: -64.686 flat angles C4'-P-C4' energy: -53.235 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -546.443936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.443936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986258 (E_RNA) where: Base-Base interactions energy: -323.347 where: short stacking energy: -137.699 Base-Backbone interact. energy: -1.800 local terms energy: -221.838639 where: bonds (distance) C4'-P energy: -55.874 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -27.145 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1011.011689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.011689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.003210 (E_RNA) where: Base-Base interactions energy: -654.358 where: short stacking energy: -317.083 Base-Backbone interact. energy: 0.246 local terms energy: -357.891298 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -66.153 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -53.450 tors. eta vs tors. theta energy: -101.914 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -963.468028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.468028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.765969 (E_RNA) where: Base-Base interactions energy: -627.155 where: short stacking energy: -285.152 Base-Backbone interact. energy: -1.279 local terms energy: -335.332764 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -70.446 flat angles C4'-P-C4' energy: -74.544 flat angles P-C4'-P energy: -50.500 tors. eta vs tors. theta energy: -92.647 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -945.466231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.466231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.373358 (E_RNA) where: Base-Base interactions energy: -621.259 where: short stacking energy: -284.941 Base-Backbone interact. energy: -3.490 local terms energy: -321.624431 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -60.769 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -49.445 tors. eta vs tors. theta energy: -81.618 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -833.104577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.104577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.345942 (E_RNA) where: Base-Base interactions energy: -547.804 where: short stacking energy: -262.608 Base-Backbone interact. energy: -1.469 local terms energy: -284.072629 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -55.930 flat angles P-C4'-P energy: -44.812 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -760.058507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.058507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.537720 (E_RNA) where: Base-Base interactions energy: -476.866 where: short stacking energy: -228.327 Base-Backbone interact. energy: 0.086 local terms energy: -283.757533 where: bonds (distance) C4'-P energy: -51.352 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -49.648 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -738.894775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.894775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.328095 (E_RNA) where: Base-Base interactions energy: -476.768 where: short stacking energy: -239.306 Base-Backbone interact. energy: -0.795 local terms energy: -261.765119 where: bonds (distance) C4'-P energy: -57.686 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -678.677455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.677455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.919277 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -201.766 Base-Backbone interact. energy: 3.405 local terms energy: -242.462085 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -668.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.894204 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -211.376 Base-Backbone interact. energy: 0.964 local terms energy: -250.719754 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -65.710 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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -571.267305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.304022 (E_RNA) where: Base-Base interactions energy: -347.359 where: short stacking energy: -165.106 Base-Backbone interact. energy: -1.236 local terms energy: -223.708958 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -28.003 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -530.116530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.116530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314820 (E_RNA) where: Base-Base interactions energy: -339.917 where: short stacking energy: -150.236 Base-Backbone interact. energy: -1.990 local terms energy: -188.408354 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1008.370941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.370941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.428449 (E_RNA) where: Base-Base interactions energy: -667.707 where: short stacking energy: -318.108 Base-Backbone interact. energy: 0.601 local terms energy: -342.322002 where: bonds (distance) C4'-P energy: -70.679 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -95.954 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -975.831704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.872990 (E_RNA) where: Base-Base interactions energy: -649.991 where: short stacking energy: -315.213 Base-Backbone interact. energy: 0.912 local terms energy: -326.793122 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -65.382 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -85.192 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -950.360417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.360417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.879397 (E_RNA) where: Base-Base interactions energy: -625.325 where: short stacking energy: -288.595 Base-Backbone interact. energy: -0.956 local terms energy: -324.598603 where: bonds (distance) C4'-P energy: -71.834 bonds (distance) P-C4' energy: -60.556 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -41.500 tors. eta vs tors. theta energy: -86.241 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -814.718943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.718943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.595223 (E_RNA) where: Base-Base interactions energy: -526.496 where: short stacking energy: -270.071 Base-Backbone interact. energy: -1.019 local terms energy: -288.080516 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -73.255 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -791.462843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.462843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.289626 (E_RNA) where: Base-Base interactions energy: -498.087 where: short stacking energy: -254.535 Base-Backbone interact. energy: -1.640 local terms energy: -292.562794 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -762.143862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.143862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.755188 (E_RNA) where: Base-Base interactions energy: -505.510 where: short stacking energy: -243.110 Base-Backbone interact. energy: 0.124 local terms energy: -257.368450 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -647.379043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.379043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.648648 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -187.184 Base-Backbone interact. energy: -0.514 local terms energy: -234.209841 where: bonds (distance) C4'-P energy: -55.834 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -646.067985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.067985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.320372 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -201.167 Base-Backbone interact. energy: 5.458 local terms energy: -256.245985 where: bonds (distance) C4'-P energy: -73.227 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -47.791 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -573.732541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411938 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -171.414 Base-Backbone interact. energy: 1.921 local terms energy: -205.648480 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -32.612 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -527.221608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.221608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568713 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.375 local terms energy: -202.045950 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -23.183 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -989.970327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.970327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.425091 (E_RNA) where: Base-Base interactions energy: -667.829 where: short stacking energy: -307.068 Base-Backbone interact. energy: -1.730 local terms energy: -320.865745 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -64.710 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -45.352 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -962.675385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.675385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.957258 (E_RNA) where: Base-Base interactions energy: -638.496 where: short stacking energy: -302.567 Base-Backbone interact. energy: -0.507 local terms energy: -323.954336 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -68.314 flat angles C4'-P-C4' energy: -65.243 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -89.594 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -939.506987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.506987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.063965 (E_RNA) where: Base-Base interactions energy: -594.234 where: short stacking energy: -280.762 Base-Backbone interact. energy: -0.518 local terms energy: -345.312880 where: bonds (distance) C4'-P energy: -74.802 bonds (distance) P-C4' energy: -62.133 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -49.632 tors. eta vs tors. theta energy: -86.543 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -795.420754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.420754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.908372 (E_RNA) where: Base-Base interactions energy: -506.274 where: short stacking energy: -244.047 Base-Backbone interact. energy: -1.962 local terms energy: -287.672756 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -773.970460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.970460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.727883 (E_RNA) where: Base-Base interactions energy: -499.721 where: short stacking energy: -221.019 Base-Backbone interact. energy: -0.645 local terms energy: -274.362400 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -57.955 flat angles P-C4'-P energy: -37.862 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -731.372006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.372006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.887162 (E_RNA) where: Base-Base interactions energy: -468.999 where: short stacking energy: -212.238 Base-Backbone interact. energy: -1.570 local terms energy: -261.318424 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -71.384 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -656.287450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.287450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.843075 (E_RNA) where: Base-Base interactions energy: -410.585 where: short stacking energy: -195.221 Base-Backbone interact. energy: -0.393 local terms energy: -245.865207 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -637.264367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.264367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.943986 (E_RNA) where: Base-Base interactions energy: -402.266 where: short stacking energy: -193.165 Base-Backbone interact. energy: -0.390 local terms energy: -235.287489 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -575.141708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066475 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -162.019 Base-Backbone interact. energy: 0.471 local terms energy: -232.609694 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -38.461 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -548.802928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.802928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371014 (E_RNA) where: Base-Base interactions energy: -349.968 where: short stacking energy: -158.459 Base-Backbone interact. energy: 3.304 local terms energy: -202.707099 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -54.359 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1010.731674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.731674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.019666 (E_RNA) where: Base-Base interactions energy: -669.638 where: short stacking energy: -313.902 Base-Backbone interact. energy: 0.369 local terms energy: -341.751354 where: bonds (distance) C4'-P energy: -60.994 bonds (distance) P-C4' energy: -68.854 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -98.125 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -972.284491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.284491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.478606 (E_RNA) where: Base-Base interactions energy: -648.005 where: short stacking energy: -299.434 Base-Backbone interact. energy: -1.641 local terms energy: -322.832193 where: bonds (distance) C4'-P energy: -65.633 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -44.011 tors. eta vs tors. theta energy: -87.327 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -961.378809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.378809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.231455 (E_RNA) where: Base-Base interactions energy: -628.485 where: short stacking energy: -287.605 Base-Backbone interact. energy: -0.306 local terms energy: -333.440314 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -61.522 flat angles P-C4'-P energy: -48.140 tors. eta vs tors. theta energy: -91.292 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -781.965283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.965283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.251874 (E_RNA) where: Base-Base interactions energy: -499.184 where: short stacking energy: -221.652 Base-Backbone interact. energy: -2.148 local terms energy: -280.920159 where: bonds (distance) C4'-P energy: -49.223 bonds (distance) P-C4' energy: -53.332 flat angles C4'-P-C4' energy: -71.414 flat angles P-C4'-P energy: -43.048 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -810.841135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.163903 (E_RNA) where: Base-Base interactions energy: -513.243 where: short stacking energy: -243.660 Base-Backbone interact. energy: -1.941 local terms energy: -295.979798 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -59.560 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -741.759052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.759052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.047896 (E_RNA) where: Base-Base interactions energy: -479.068 where: short stacking energy: -207.455 Base-Backbone interact. energy: -1.140 local terms energy: -261.839793 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -58.741 flat angles C4'-P-C4' energy: -68.592 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -639.519962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.519962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.177995 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -181.145 Base-Backbone interact. energy: -0.455 local terms energy: -248.937600 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -44.305 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -633.179230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.179230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.585253 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -184.457 Base-Backbone interact. energy: -0.446 local terms energy: -256.038331 where: bonds (distance) C4'-P energy: -56.329 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -621.014494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.014494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.782486 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -158.242 Base-Backbone interact. energy: 0.739 local terms energy: -236.016534 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -32.513 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -575.371844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.936714 (E_RNA) where: Base-Base interactions energy: -358.555 where: short stacking energy: -165.976 Base-Backbone interact. energy: 2.132 local terms energy: -219.513750 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -37.185 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -995.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.802587 (E_RNA) where: Base-Base interactions energy: -656.450 where: short stacking energy: -311.162 Base-Backbone interact. energy: -2.038 local terms energy: -338.314854 where: bonds (distance) C4'-P energy: -50.516 bonds (distance) P-C4' energy: -69.423 flat angles C4'-P-C4' energy: -73.584 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -98.821 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -989.916815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.916815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.052816 (E_RNA) where: Base-Base interactions energy: -648.952 where: short stacking energy: -309.186 Base-Backbone interact. energy: 0.368 local terms energy: -341.468926 where: bonds (distance) C4'-P energy: -64.100 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -89.764 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -961.046794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.046794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.224744 (E_RNA) where: Base-Base interactions energy: -653.476 where: short stacking energy: -311.373 Base-Backbone interact. energy: 3.253 local terms energy: -312.001209 where: bonds (distance) C4'-P energy: -61.717 bonds (distance) P-C4' energy: -60.962 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -88.969 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -789.076318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.076318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.457555 (E_RNA) where: Base-Base interactions energy: -501.098 where: short stacking energy: -241.467 Base-Backbone interact. energy: -0.148 local terms energy: -288.211477 where: bonds (distance) C4'-P energy: -56.648 bonds (distance) P-C4' energy: -63.912 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -748.682427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.682427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.840327 (E_RNA) where: Base-Base interactions energy: -464.452 where: short stacking energy: -223.201 Base-Backbone interact. energy: -1.870 local terms energy: -282.517887 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -68.030 flat angles P-C4'-P energy: -36.814 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -739.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.557194 (E_RNA) where: Base-Base interactions energy: -482.369 where: short stacking energy: -239.332 Base-Backbone interact. energy: 7.085 local terms energy: -264.273518 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -56.479 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -40.844 tors. eta vs tors. theta energy: -59.328 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -621.929877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.929877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.490065 (E_RNA) where: Base-Base interactions energy: -383.847 where: short stacking energy: -190.424 Base-Backbone interact. energy: -1.784 local terms energy: -236.859637 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -650.102537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.102537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.576790 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -173.225 Base-Backbone interact. energy: -1.438 local terms energy: -239.196330 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -590.567584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765159 (E_RNA) where: Base-Base interactions energy: -358.987 where: short stacking energy: -164.020 Base-Backbone interact. energy: -2.464 local terms energy: -229.313847 where: bonds (distance) C4'-P energy: -63.857 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -24.918 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -570.852219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721836 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.700 local terms energy: -221.983276 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1015.169282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.169282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.555689 (E_RNA) where: Base-Base interactions energy: -680.428 where: short stacking energy: -294.657 Base-Backbone interact. energy: 0.675 local terms energy: -335.803332 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -67.151 flat angles C4'-P-C4' energy: -70.676 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -86.797 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -990.094105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.094105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.261457 (E_RNA) where: Base-Base interactions energy: -660.105 where: short stacking energy: -323.397 Base-Backbone interact. energy: -0.729 local terms energy: -329.427408 where: bonds (distance) C4'-P energy: -59.896 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -92.929 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -944.443906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.443906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.658073 (E_RNA) where: Base-Base interactions energy: -613.055 where: short stacking energy: -280.910 Base-Backbone interact. energy: -0.828 local terms energy: -331.775199 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -78.144 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -88.523 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -784.251351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.251351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.497989 (E_RNA) where: Base-Base interactions energy: -491.954 where: short stacking energy: -223.486 Base-Backbone interact. energy: -1.856 local terms energy: -290.688493 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -61.472 flat angles P-C4'-P energy: -45.137 tors. eta vs tors. theta energy: -64.719 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -760.994157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.994157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.333410 (E_RNA) where: Base-Base interactions energy: -471.413 where: short stacking energy: -225.912 Base-Backbone interact. energy: -2.640 local terms energy: -287.280564 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -743.143085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.143085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.561539 (E_RNA) where: Base-Base interactions energy: -473.887 where: short stacking energy: -227.088 Base-Backbone interact. energy: -1.617 local terms energy: -268.056971 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -63.904 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -665.643253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.643253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.258339 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -196.348 Base-Backbone interact. energy: 0.575 local terms energy: -241.523090 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -597.263964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479579 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -176.818 Base-Backbone interact. energy: 3.910 local terms energy: -213.191245 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -563.902888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.393713 (E_RNA) where: Base-Base interactions energy: -350.560 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.830 local terms energy: -213.003957 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -58.899 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -536.334952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.334952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.083316 (E_RNA) where: Base-Base interactions energy: -333.343 where: short stacking energy: -142.417 Base-Backbone interact. energy: 2.826 local terms energy: -206.565937 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -57.956 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -27.567 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: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1010.030238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.030238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.606972 (E_RNA) where: Base-Base interactions energy: -664.731 where: short stacking energy: -303.636 Base-Backbone interact. energy: -1.946 local terms energy: -343.930103 where: bonds (distance) C4'-P energy: -61.577 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -71.204 flat angles P-C4'-P energy: -51.051 tors. eta vs tors. theta energy: -92.095 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -981.340097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.340097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.485808 (E_RNA) where: Base-Base interactions energy: -647.686 where: short stacking energy: -290.164 Base-Backbone interact. energy: -1.533 local terms energy: -332.266226 where: bonds (distance) C4'-P energy: -55.313 bonds (distance) P-C4' energy: -60.498 flat angles C4'-P-C4' energy: -75.294 flat angles P-C4'-P energy: -54.395 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -962.483429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.483429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.736634 (E_RNA) where: Base-Base interactions energy: -624.050 where: short stacking energy: -307.762 Base-Backbone interact. energy: -0.785 local terms energy: -338.902159 where: bonds (distance) C4'-P energy: -63.879 bonds (distance) P-C4' energy: -64.899 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -96.358 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -786.435758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.435758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.602260 (E_RNA) where: Base-Base interactions energy: -500.332 where: short stacking energy: -234.334 Base-Backbone interact. energy: -1.932 local terms energy: -284.337959 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -67.088 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -42.822 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -746.482401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.482401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.338790 (E_RNA) where: Base-Base interactions energy: -478.724 where: short stacking energy: -236.426 Base-Backbone interact. energy: -1.512 local terms energy: -269.102357 where: bonds (distance) C4'-P energy: -57.626 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 2.856 (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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -730.295164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.295164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.446178 (E_RNA) where: Base-Base interactions energy: -475.253 where: short stacking energy: -223.806 Base-Backbone interact. energy: -0.782 local terms energy: -254.410589 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -60.385 flat angles C4'-P-C4' energy: -57.151 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -689.912339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.912339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.349368 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -201.134 Base-Backbone interact. energy: 0.247 local terms energy: -262.356405 where: bonds (distance) C4'-P energy: -50.724 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -607.916728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.227998 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -163.148 Base-Backbone interact. energy: 5.236 local terms energy: -220.483171 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -57.950 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -569.680633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352281 (E_RNA) where: Base-Base interactions energy: -350.151 where: short stacking energy: -150.746 Base-Backbone interact. energy: -0.332 local terms energy: -219.868643 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -24.469 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -567.872288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.872288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025448 (E_RNA) where: Base-Base interactions energy: -352.016 where: short stacking energy: -167.035 Base-Backbone interact. energy: 8.088 local terms energy: -225.097264 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1015.693416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.693416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.910034 (E_RNA) where: Base-Base interactions energy: -665.812 where: short stacking energy: -306.703 Base-Backbone interact. energy: -1.467 local terms energy: -348.631536 where: bonds (distance) C4'-P energy: -66.161 bonds (distance) P-C4' energy: -67.612 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -92.461 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -953.994878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.994878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.620715 (E_RNA) where: Base-Base interactions energy: -626.278 where: short stacking energy: -291.824 Base-Backbone interact. energy: -0.430 local terms energy: -327.912822 where: bonds (distance) C4'-P energy: -61.024 bonds (distance) P-C4' energy: -66.611 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -47.577 tors. eta vs tors. theta energy: -86.550 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: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -950.873638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.873638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.061069 (E_RNA) where: Base-Base interactions energy: -625.668 where: short stacking energy: -318.071 Base-Backbone interact. energy: 1.140 local terms energy: -326.533415 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -65.842 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -50.777 tors. eta vs tors. theta energy: -101.331 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -786.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.174878 (E_RNA) where: Base-Base interactions energy: -493.637 where: short stacking energy: -226.149 Base-Backbone interact. energy: -0.503 local terms energy: -293.034742 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -60.946 flat angles C4'-P-C4' energy: -67.246 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -758.486541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.486541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.959487 (E_RNA) where: Base-Base interactions energy: -463.924 where: short stacking energy: -210.460 Base-Backbone interact. energy: -2.840 local terms energy: -292.195337 where: bonds (distance) C4'-P energy: -61.937 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -739.786853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.786853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.156141 (E_RNA) where: Base-Base interactions energy: -454.951 where: short stacking energy: -229.602 Base-Backbone interact. energy: 0.271 local terms energy: -285.475879 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -61.610 flat angles P-C4'-P energy: -50.754 tors. eta vs tors. theta energy: -62.399 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -732.411043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.411043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.714486 (E_RNA) where: Base-Base interactions energy: -483.708 where: short stacking energy: -225.832 Base-Backbone interact. energy: -0.627 local terms energy: -248.379778 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -628.758870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.758870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.112452 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -177.426 Base-Backbone interact. energy: -1.931 local terms energy: -235.582051 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -585.611548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.611548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785203 (E_RNA) where: Base-Base interactions energy: -382.350 where: short stacking energy: -166.434 Base-Backbone interact. energy: -2.826 local terms energy: -200.608850 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -584.897187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.897187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747105 (E_RNA) where: Base-Base interactions energy: -372.371 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.547 local terms energy: -212.829493 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -39.163 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -986.988679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.988679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.183231 (E_RNA) where: Base-Base interactions energy: -667.654 where: short stacking energy: -299.669 Base-Backbone interact. energy: -1.671 local terms energy: -317.858829 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -62.796 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -82.647 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -961.374571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.374571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.856619 (E_RNA) where: Base-Base interactions energy: -623.957 where: short stacking energy: -295.236 Base-Backbone interact. energy: 1.188 local terms energy: -339.087810 where: bonds (distance) C4'-P energy: -64.683 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -70.756 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -968.114777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.114777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.800482 (E_RNA) where: Base-Base interactions energy: -632.125 where: short stacking energy: -293.083 Base-Backbone interact. energy: -0.967 local terms energy: -335.708661 where: bonds (distance) C4'-P energy: -65.468 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -68.158 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -99.502 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: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -776.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.028413 (E_RNA) where: Base-Base interactions energy: -482.455 where: short stacking energy: -218.234 Base-Backbone interact. energy: -0.011 local terms energy: -294.562375 where: bonds (distance) C4'-P energy: -56.391 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -70.750 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -736.943318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.943318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.518237 (E_RNA) where: Base-Base interactions energy: -465.102 where: short stacking energy: -201.742 Base-Backbone interact. energy: -2.763 local terms energy: -269.653711 where: bonds (distance) C4'-P energy: -58.033 bonds (distance) P-C4' energy: -58.346 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -47.362 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -749.892514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.892514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.485668 (E_RNA) where: Base-Base interactions energy: -477.680 where: short stacking energy: -242.948 Base-Backbone interact. energy: -0.838 local terms energy: -271.967827 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -55.615 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -730.269818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.269818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.668237 (E_RNA) where: Base-Base interactions energy: -471.489 where: short stacking energy: -200.149 Base-Backbone interact. energy: -0.814 local terms energy: -258.365361 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -58.346 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -666.969504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.969504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.837060 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -190.481 Base-Backbone interact. energy: -2.926 local terms energy: -252.105918 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -58.540 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -624.688530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.688530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.991141 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -191.137 Base-Backbone interact. energy: 3.243 local terms energy: -225.758658 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -504.512908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.512908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.074844 (E_RNA) where: Base-Base interactions energy: -308.993 where: short stacking energy: -138.513 Base-Backbone interact. energy: 2.591 local terms energy: -198.673210 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -56.942 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -969.159422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.159422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.881200 (E_RNA) where: Base-Base interactions energy: -631.661 where: short stacking energy: -308.924 Base-Backbone interact. energy: 0.002 local terms energy: -338.221579 where: bonds (distance) C4'-P energy: -63.510 bonds (distance) P-C4' energy: -68.274 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -91.479 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -984.225521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.225521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.703969 (E_RNA) where: Base-Base interactions energy: -661.472 where: short stacking energy: -305.981 Base-Backbone interact. energy: -1.070 local terms energy: -322.161400 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -72.325 flat angles P-C4'-P energy: -48.699 tors. eta vs tors. theta energy: -93.248 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -973.199354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.199354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.412138 (E_RNA) where: Base-Base interactions energy: -636.437 where: short stacking energy: -303.486 Base-Backbone interact. energy: -0.294 local terms energy: -336.680665 where: bonds (distance) C4'-P energy: -65.889 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -71.540 flat angles P-C4'-P energy: -43.685 tors. eta vs tors. theta energy: -95.309 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -789.184132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.184132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.197665 (E_RNA) where: Base-Base interactions energy: -507.368 where: short stacking energy: -231.425 Base-Backbone interact. energy: 0.010 local terms energy: -282.839408 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -56.967 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -59.505 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -757.054267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.054267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.623574 (E_RNA) where: Base-Base interactions energy: -464.857 where: short stacking energy: -221.699 Base-Backbone interact. energy: -1.423 local terms energy: -291.343438 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -60.256 flat angles C4'-P-C4' energy: -65.529 flat angles P-C4'-P energy: -41.077 tors. eta vs tors. theta energy: -60.937 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -724.938574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.938574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.388072 (E_RNA) where: Base-Base interactions energy: -461.697 where: short stacking energy: -210.993 Base-Backbone interact. energy: -0.366 local terms energy: -263.324601 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -66.538 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -719.906766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.906766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.235535 (E_RNA) where: Base-Base interactions energy: -454.087 where: short stacking energy: -213.253 Base-Backbone interact. energy: 1.331 local terms energy: -267.480052 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -69.049 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -52.206 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -643.268506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.268506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.646725 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -191.324 Base-Backbone interact. energy: -1.007 local terms energy: -219.472288 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -58.457 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -543.551086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.551086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487862 (E_RNA) where: Base-Base interactions energy: -330.733 where: short stacking energy: -144.497 Base-Backbone interact. energy: 3.003 local terms energy: -217.757587 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -59.847 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 1.937 (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: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -601.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441442 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -190.693 Base-Backbone interact. energy: -1.097 local terms energy: -224.097329 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -41.517 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -962.906203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.906203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.154120 (E_RNA) where: Base-Base interactions energy: -633.500 where: short stacking energy: -294.879 Base-Backbone interact. energy: 0.571 local terms energy: -330.225132 where: bonds (distance) C4'-P energy: -67.023 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -76.370 flat angles P-C4'-P energy: -47.852 tors. eta vs tors. theta energy: -87.739 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1019.381560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.381560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.060864 (E_RNA) where: Base-Base interactions energy: -677.319 where: short stacking energy: -313.605 Base-Backbone interact. energy: -1.809 local terms energy: -340.933434 where: bonds (distance) C4'-P energy: -58.370 bonds (distance) P-C4' energy: -60.223 flat angles C4'-P-C4' energy: -73.715 flat angles P-C4'-P energy: -49.706 tors. eta vs tors. theta energy: -98.919 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -947.047772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.047772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.691749 (E_RNA) where: Base-Base interactions energy: -619.425 where: short stacking energy: -304.440 Base-Backbone interact. energy: 1.111 local terms energy: -329.377540 where: bonds (distance) C4'-P energy: -62.954 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -68.419 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -90.844 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -797.202668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.202668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.388093 (E_RNA) where: Base-Base interactions energy: -503.211 where: short stacking energy: -220.996 Base-Backbone interact. energy: 1.839 local terms energy: -296.016094 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -65.456 flat angles C4'-P-C4' energy: -63.804 flat angles P-C4'-P energy: -48.083 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -776.537366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.537366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.964281 (E_RNA) where: Base-Base interactions energy: -495.656 where: short stacking energy: -246.138 Base-Backbone interact. energy: 0.851 local terms energy: -282.159981 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -59.189 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -756.777346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.777346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.952536 (E_RNA) where: Base-Base interactions energy: -465.566 where: short stacking energy: -230.135 Base-Backbone interact. energy: -1.501 local terms energy: -289.885445 where: bonds (distance) C4'-P energy: -66.231 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -706.759795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.759795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.209313 (E_RNA) where: Base-Base interactions energy: -453.685 where: short stacking energy: -205.798 Base-Backbone interact. energy: -3.279 local terms energy: -250.245303 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -62.631 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -53.713 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -571.665233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.255742 (E_RNA) where: Base-Base interactions energy: -330.745 where: short stacking energy: -162.434 Base-Backbone interact. energy: 0.577 local terms energy: -245.088230 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 3.591 (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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -607.298975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497451 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -165.024 Base-Backbone interact. energy: 0.625 local terms energy: -233.296007 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -52.835 flat angles C4'-P-C4' energy: -52.086 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -537.848290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.848290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.278112 (E_RNA) where: Base-Base interactions energy: -326.934 where: short stacking energy: -145.240 Base-Backbone interact. energy: 1.654 local terms energy: -213.997818 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -52.724 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -21.185 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1022.035276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.035276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.635118 (E_RNA) where: Base-Base interactions energy: -679.824 where: short stacking energy: -304.601 Base-Backbone interact. energy: -1.028 local terms energy: -341.783109 where: bonds (distance) C4'-P energy: -68.670 bonds (distance) P-C4' energy: -66.855 flat angles C4'-P-C4' energy: -63.906 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -90.062 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -956.484093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.484093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.806803 (E_RNA) where: Base-Base interactions energy: -638.397 where: short stacking energy: -290.219 Base-Backbone interact. energy: -0.667 local terms energy: -317.743439 where: bonds (distance) C4'-P energy: -64.332 bonds (distance) P-C4' energy: -61.087 flat angles C4'-P-C4' energy: -65.198 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -85.653 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -956.731142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.731142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.767170 (E_RNA) where: Base-Base interactions energy: -637.697 where: short stacking energy: -291.985 Base-Backbone interact. energy: -1.207 local terms energy: -317.863046 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -66.159 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -85.795 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -790.381063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.381063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.869474 (E_RNA) where: Base-Base interactions energy: -506.576 where: short stacking energy: -240.658 Base-Backbone interact. energy: -1.009 local terms energy: -283.284628 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -65.000 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -751.693457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.693457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.992315 (E_RNA) where: Base-Base interactions energy: -483.284 where: short stacking energy: -232.184 Base-Backbone interact. energy: -1.866 local terms energy: -266.842308 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -44.358 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -717.915074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.915074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.424739 (E_RNA) where: Base-Base interactions energy: -460.834 where: short stacking energy: -236.898 Base-Backbone interact. energy: -0.663 local terms energy: -256.927740 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -49.140 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -708.559165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.559165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.100321 (E_RNA) where: Base-Base interactions energy: -451.370 where: short stacking energy: -204.029 Base-Backbone interact. energy: -2.200 local terms energy: -255.530560 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -63.671 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -591.913036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777853 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -173.210 Base-Backbone interact. energy: 0.926 local terms energy: -219.248749 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -584.933759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109003 (E_RNA) where: Base-Base interactions energy: -353.063 where: short stacking energy: -169.070 Base-Backbone interact. energy: 1.967 local terms energy: -235.013342 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -36.678 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -531.858356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.858356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.465207 (E_RNA) where: Base-Base interactions energy: -314.673 where: short stacking energy: -141.208 Base-Backbone interact. energy: 1.798 local terms energy: -219.590427 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -60.702 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -22.974 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: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1014.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.187061 (E_RNA) where: Base-Base interactions energy: -677.267 where: short stacking energy: -295.498 Base-Backbone interact. energy: -0.675 local terms energy: -337.245241 where: bonds (distance) C4'-P energy: -64.952 bonds (distance) P-C4' energy: -63.990 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -93.664 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -967.191458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.191458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.503930 (E_RNA) where: Base-Base interactions energy: -658.204 where: short stacking energy: -320.694 Base-Backbone interact. energy: 0.591 local terms energy: -309.890619 where: bonds (distance) C4'-P energy: -63.418 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -51.525 tors. eta vs tors. theta energy: -89.010 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -928.916336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.916336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.744022 (E_RNA) where: Base-Base interactions energy: -609.324 where: short stacking energy: -295.709 Base-Backbone interact. energy: -0.640 local terms energy: -319.780777 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -68.670 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -86.167 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -770.321426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.321426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.060636 (E_RNA) where: Base-Base interactions energy: -501.062 where: short stacking energy: -250.887 Base-Backbone interact. energy: -0.099 local terms energy: -269.899068 where: bonds (distance) C4'-P energy: -53.169 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -64.375 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -778.187817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.187817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.772754 (E_RNA) where: Base-Base interactions energy: -477.138 where: short stacking energy: -236.891 Base-Backbone interact. energy: 0.065 local terms energy: -301.700259 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -757.686440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.686440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.674208 (E_RNA) where: Base-Base interactions energy: -484.941 where: short stacking energy: -242.927 Base-Backbone interact. energy: -0.529 local terms energy: -273.203929 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -62.081 flat angles C4'-P-C4' energy: -57.947 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -699.323872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.323872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.828574 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -207.439 Base-Backbone interact. energy: -1.451 local terms energy: -255.294541 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -543.223482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.223482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030213 (E_RNA) where: Base-Base interactions energy: -327.969 where: short stacking energy: -159.130 Base-Backbone interact. energy: -2.092 local terms energy: -222.969370 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 9.807 (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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -586.700105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146179 (E_RNA) where: Base-Base interactions energy: -367.676 where: short stacking energy: -156.188 Base-Backbone interact. energy: 0.219 local terms energy: -219.688400 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -60.453 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -538.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740042 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -136.385 Base-Backbone interact. energy: -1.264 local terms energy: -192.189364 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1026.577331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.577331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.341300 (E_RNA) where: Base-Base interactions energy: -687.215 where: short stacking energy: -326.403 Base-Backbone interact. energy: -0.362 local terms energy: -339.764344 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -97.882 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -958.172346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.172346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.337855 (E_RNA) where: Base-Base interactions energy: -637.655 where: short stacking energy: -298.985 Base-Backbone interact. energy: -1.289 local terms energy: -319.394536 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -72.588 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -904.676378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.676378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.745129 (E_RNA) where: Base-Base interactions energy: -603.729 where: short stacking energy: -282.405 Base-Backbone interact. energy: -0.571 local terms energy: -301.445441 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -71.351 flat angles P-C4'-P energy: -42.149 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -794.434421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.434421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.966350 (E_RNA) where: Base-Base interactions energy: -504.015 where: short stacking energy: -235.425 Base-Backbone interact. energy: -0.774 local terms energy: -290.177171 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -68.426 flat angles C4'-P-C4' energy: -71.818 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -770.032646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.032646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.811146 (E_RNA) where: Base-Base interactions energy: -491.457 where: short stacking energy: -232.794 Base-Backbone interact. energy: -1.543 local terms energy: -277.810284 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -68.956 flat angles P-C4'-P energy: -38.117 tors. eta vs tors. theta energy: -61.052 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -768.998627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.998627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.154217 (E_RNA) where: Base-Base interactions energy: -492.864 where: short stacking energy: -233.639 Base-Backbone interact. energy: -0.528 local terms energy: -275.761749 where: bonds (distance) C4'-P energy: -55.942 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -59.853 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -656.746235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.746235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.738314 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -190.502 Base-Backbone interact. energy: -1.643 local terms energy: -242.870160 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -64.430 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -571.981515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.364307 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -166.415 Base-Backbone interact. energy: 0.495 local terms energy: -218.429369 where: bonds (distance) C4'-P energy: -48.656 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -40.839 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -604.200189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.200189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283957 (E_RNA) where: Base-Base interactions energy: -372.192 where: short stacking energy: -168.280 Base-Backbone interact. energy: -1.241 local terms energy: -231.850640 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -47.795 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -37.579 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -578.251305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.251305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877429 (E_RNA) where: Base-Base interactions energy: -334.635 where: short stacking energy: -151.687 Base-Backbone interact. energy: 2.112 local terms energy: -246.354541 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -995.691983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.691983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.154171 (E_RNA) where: Base-Base interactions energy: -667.643 where: short stacking energy: -292.370 Base-Backbone interact. energy: -1.770 local terms energy: -326.741153 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -68.972 flat angles P-C4'-P energy: -43.927 tors. eta vs tors. theta energy: -92.717 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -982.497812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.497812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.778021 (E_RNA) where: Base-Base interactions energy: -648.505 where: short stacking energy: -310.653 Base-Backbone interact. energy: -0.567 local terms energy: -333.705896 where: bonds (distance) C4'-P energy: -66.879 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -40.760 tors. eta vs tors. theta energy: -94.964 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -940.472618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.472618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.876977 (E_RNA) where: Base-Base interactions energy: -628.914 where: short stacking energy: -300.794 Base-Backbone interact. energy: -0.348 local terms energy: -311.615687 where: bonds (distance) C4'-P energy: -63.682 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -48.249 tors. eta vs tors. theta energy: -84.137 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -800.419680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.419680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.641191 (E_RNA) where: Base-Base interactions energy: -502.965 where: short stacking energy: -224.787 Base-Backbone interact. energy: -0.809 local terms energy: -296.867653 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -60.327 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -783.060466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.060466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.467898 (E_RNA) where: Base-Base interactions energy: -496.755 where: short stacking energy: -250.397 Base-Backbone interact. energy: -0.677 local terms energy: -286.036038 where: bonds (distance) C4'-P energy: -52.159 bonds (distance) P-C4' energy: -50.693 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -723.563143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.563143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.028156 (E_RNA) where: Base-Base interactions energy: -465.229 where: short stacking energy: -237.080 Base-Backbone interact. energy: -1.027 local terms energy: -257.772037 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -61.945 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -679.681522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.681522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.831705 (E_RNA) where: Base-Base interactions energy: -447.268 where: short stacking energy: -213.673 Base-Backbone interact. energy: -0.749 local terms energy: -231.813892 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -601.386835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493144 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.970 local terms energy: -227.575924 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -61.538 flat angles C4'-P-C4' energy: -47.116 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -544.737156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.737156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.618564 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -154.185 Base-Backbone interact. energy: -2.498 local terms energy: -192.208576 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -14.334 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: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -517.117679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.954682 (E_RNA) where: Base-Base interactions energy: -326.882 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.607 local terms energy: -191.466098 where: bonds (distance) C4'-P energy: -57.964 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1018.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.128512 (E_RNA) where: Base-Base interactions energy: -659.097 where: short stacking energy: -293.482 Base-Backbone interact. energy: 1.092 local terms energy: -361.123599 where: bonds (distance) C4'-P energy: -73.295 bonds (distance) P-C4' energy: -70.145 flat angles C4'-P-C4' energy: -75.591 flat angles P-C4'-P energy: -47.263 tors. eta vs tors. theta energy: -94.830 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1010.893973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.893973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.147689 (E_RNA) where: Base-Base interactions energy: -656.697 where: short stacking energy: -307.064 Base-Backbone interact. energy: 0.943 local terms energy: -356.393556 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -72.691 flat angles C4'-P-C4' energy: -74.154 flat angles P-C4'-P energy: -45.085 tors. eta vs tors. theta energy: -95.224 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -930.340239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.340239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.593895 (E_RNA) where: Base-Base interactions energy: -613.393 where: short stacking energy: -281.488 Base-Backbone interact. energy: -0.591 local terms energy: -316.610756 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -63.224 flat angles C4'-P-C4' energy: -67.849 flat angles P-C4'-P energy: -42.402 tors. eta vs tors. theta energy: -85.446 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -829.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.485676 (E_RNA) where: Base-Base interactions energy: -528.744 where: short stacking energy: -234.484 Base-Backbone interact. energy: 1.919 local terms energy: -303.661017 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -62.365 flat angles P-C4'-P energy: -51.482 tors. eta vs tors. theta energy: -74.528 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -747.355822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.355822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.590485 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -211.798 Base-Backbone interact. energy: -0.570 local terms energy: -297.919649 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -758.297861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.297861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.925139 (E_RNA) where: Base-Base interactions energy: -486.951 where: short stacking energy: -228.907 Base-Backbone interact. energy: -0.796 local terms energy: -271.178213 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -58.452 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -56.606 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -659.403785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.403785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.598569 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -198.783 Base-Backbone interact. energy: -0.355 local terms energy: -248.096421 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -599.817932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782144 (E_RNA) where: Base-Base interactions energy: -366.349 where: short stacking energy: -163.316 Base-Backbone interact. energy: -1.287 local terms energy: -233.145983 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -65.055 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -532.438183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.438183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.268010 (E_RNA) where: Base-Base interactions energy: -319.979 where: short stacking energy: -140.817 Base-Backbone interact. energy: -1.935 local terms energy: -217.353857 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -27.785 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -535.014914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.014914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.789613 (E_RNA) where: Base-Base interactions energy: -321.971 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.838 local terms energy: -213.981060 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1016.515999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.515999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.633450 (E_RNA) where: Base-Base interactions energy: -661.945 where: short stacking energy: -292.718 Base-Backbone interact. energy: -4.575 local terms energy: -350.113309 where: bonds (distance) C4'-P energy: -72.794 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -73.330 flat angles P-C4'-P energy: -50.639 tors. eta vs tors. theta energy: -89.884 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1030.004941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.004941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.541179 (E_RNA) where: Base-Base interactions energy: -683.071 where: short stacking energy: -307.639 Base-Backbone interact. energy: 0.782 local terms energy: -349.252273 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -71.426 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -99.381 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -922.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.547469 (E_RNA) where: Base-Base interactions energy: -602.044 where: short stacking energy: -291.693 Base-Backbone interact. energy: -0.702 local terms energy: -319.801496 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -56.343 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -90.046 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -839.751910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.751910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.035343 (E_RNA) where: Base-Base interactions energy: -550.388 where: short stacking energy: -249.625 Base-Backbone interact. energy: -2.514 local terms energy: -287.132873 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -67.590 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -774.421637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.421637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.835224 (E_RNA) where: Base-Base interactions energy: -495.715 where: short stacking energy: -239.656 Base-Backbone interact. energy: -0.548 local terms energy: -278.572257 where: bonds (distance) C4'-P energy: -62.365 bonds (distance) P-C4' energy: -63.741 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -731.835495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.835495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.590861 (E_RNA) where: Base-Base interactions energy: -466.317 where: short stacking energy: -217.055 Base-Backbone interact. energy: 2.117 local terms energy: -268.390671 where: bonds (distance) C4'-P energy: -52.628 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -649.488782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.488782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.311080 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -207.039 Base-Backbone interact. energy: -1.013 local terms energy: -251.804550 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 1.822 (S_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: 349 Temperature: 1.250000 Total energy: -614.706823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.706823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.694038 (E_RNA) where: Base-Base interactions energy: -371.934 where: short stacking energy: -171.527 Base-Backbone interact. energy: -1.359 local terms energy: -242.401286 where: bonds (distance) C4'-P energy: -55.832 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -562.151148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.679823 (E_RNA) where: Base-Base interactions energy: -340.398 where: short stacking energy: -182.120 Base-Backbone interact. energy: 0.036 local terms energy: -225.318104 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -571.777930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.777930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.510957 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -172.227 Base-Backbone interact. energy: -0.507 local terms energy: -213.893890 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1034.859179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.859179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.178258 (E_RNA) where: Base-Base interactions energy: -685.364 where: short stacking energy: -324.013 Base-Backbone interact. energy: -1.631 local terms energy: -348.183352 where: bonds (distance) C4'-P energy: -66.832 bonds (distance) P-C4' energy: -58.138 flat angles C4'-P-C4' energy: -73.285 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -101.282 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -963.572135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.572135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.805222 (E_RNA) where: Base-Base interactions energy: -642.582 where: short stacking energy: -291.505 Base-Backbone interact. energy: -0.833 local terms energy: -320.389941 where: bonds (distance) C4'-P energy: -61.881 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -73.335 flat angles P-C4'-P energy: -39.388 tors. eta vs tors. theta energy: -85.031 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -926.073498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.073498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.262549 (E_RNA) where: Base-Base interactions energy: -601.635 where: short stacking energy: -266.076 Base-Backbone interact. energy: -4.796 local terms energy: -319.831035 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -65.522 flat angles C4'-P-C4' energy: -65.934 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -80.078 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -807.498913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.498913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.756226 (E_RNA) where: Base-Base interactions energy: -519.987 where: short stacking energy: -240.944 Base-Backbone interact. energy: -2.004 local terms energy: -285.764491 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -56.344 flat angles C4'-P-C4' energy: -65.426 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -63.782 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -777.775156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.775156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.333499 (E_RNA) where: Base-Base interactions energy: -483.423 where: short stacking energy: -245.145 Base-Backbone interact. energy: -0.615 local terms energy: -294.296232 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -62.442 flat angles P-C4'-P energy: -46.153 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -716.278316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.278316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.909187 (E_RNA) where: Base-Base interactions energy: -440.364 where: short stacking energy: -205.052 Base-Backbone interact. energy: -1.921 local terms energy: -274.624426 where: bonds (distance) C4'-P energy: -55.641 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -55.544 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -637.198122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.198122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.218074 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -199.236 Base-Backbone interact. energy: -0.699 local terms energy: -241.585374 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -59.351 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -623.458470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.458470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.769656 (E_RNA) where: Base-Base interactions energy: -388.984 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.479 local terms energy: -234.306876 where: bonds (distance) C4'-P energy: -50.136 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -61.038 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -43.279 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -566.090074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.377814 (E_RNA) where: Base-Base interactions energy: -346.783 where: short stacking energy: -161.429 Base-Backbone interact. energy: 0.069 local terms energy: -219.663854 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -50.916 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -505.669484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.883367 (E_RNA) where: Base-Base interactions energy: -299.218 where: short stacking energy: -139.639 Base-Backbone interact. energy: -1.137 local terms energy: -207.528092 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -29.197 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1035.451908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.451908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.839365 (E_RNA) where: Base-Base interactions energy: -677.988 where: short stacking energy: -324.808 Base-Backbone interact. energy: 0.670 local terms energy: -358.520956 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -105.900 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1006.982079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.982079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.434125 (E_RNA) where: Base-Base interactions energy: -668.290 where: short stacking energy: -313.020 Base-Backbone interact. energy: 0.719 local terms energy: -339.862732 where: bonds (distance) C4'-P energy: -70.168 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -66.376 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -937.930266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.930266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.229259 (E_RNA) where: Base-Base interactions energy: -625.602 where: short stacking energy: -290.514 Base-Backbone interact. energy: -0.408 local terms energy: -312.219080 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -62.025 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -89.758 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -803.885251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.885251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.090706 (E_RNA) where: Base-Base interactions energy: -510.639 where: short stacking energy: -238.721 Base-Backbone interact. energy: -0.090 local terms energy: -293.361150 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -71.604 flat angles P-C4'-P energy: -40.279 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -792.365482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.365482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.142304 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -247.554 Base-Backbone interact. energy: -1.563 local terms energy: -288.028354 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -65.795 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -77.184 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -739.091453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.091453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.704013 (E_RNA) where: Base-Base interactions energy: -472.564 where: short stacking energy: -234.928 Base-Backbone interact. energy: 2.675 local terms energy: -269.815552 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -54.389 flat angles C4'-P-C4' energy: -59.636 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -671.392646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.392646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.046624 (E_RNA) where: Base-Base interactions energy: -414.889 where: short stacking energy: -189.384 Base-Backbone interact. energy: -2.728 local terms energy: -254.429634 where: bonds (distance) C4'-P energy: -60.021 bonds (distance) P-C4' energy: -60.408 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -617.754026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.754026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.695417 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.600 local terms energy: -238.312851 where: bonds (distance) C4'-P energy: -59.949 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -31.762 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -577.671816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907132 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -157.756 Base-Backbone interact. energy: -1.139 local terms energy: -230.920337 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -56.793 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -515.219439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.219439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.452682 (E_RNA) where: Base-Base interactions energy: -314.922 where: short stacking energy: -140.073 Base-Backbone interact. energy: 1.527 local terms energy: -205.057416 where: bonds (distance) C4'-P energy: -60.835 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1024.499394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.499394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.026111 (E_RNA) where: Base-Base interactions energy: -681.911 where: short stacking energy: -314.728 Base-Backbone interact. energy: -1.503 local terms energy: -341.611966 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -68.548 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -100.714 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -964.804610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.804610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.042169 (E_RNA) where: Base-Base interactions energy: -645.586 where: short stacking energy: -294.544 Base-Backbone interact. energy: -0.774 local terms energy: -318.682448 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -95.154 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -940.109883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.109883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.814996 (E_RNA) where: Base-Base interactions energy: -612.306 where: short stacking energy: -285.894 Base-Backbone interact. energy: -0.634 local terms energy: -327.874904 where: bonds (distance) C4'-P energy: -66.026 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -88.247 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -828.256049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.256049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.404007 (E_RNA) where: Base-Base interactions energy: -534.311 where: short stacking energy: -268.887 Base-Backbone interact. energy: -0.908 local terms energy: -293.185494 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -55.504 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -81.593 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -773.202276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.202276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.331045 (E_RNA) where: Base-Base interactions energy: -494.157 where: short stacking energy: -209.813 Base-Backbone interact. energy: 0.452 local terms energy: -279.626102 where: bonds (distance) C4'-P energy: -60.211 bonds (distance) P-C4' energy: -57.159 flat angles C4'-P-C4' energy: -62.181 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -728.306461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.306461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.675916 (E_RNA) where: Base-Base interactions energy: -484.285 where: short stacking energy: -229.898 Base-Backbone interact. energy: -1.316 local terms energy: -243.074966 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -57.299 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -54.238 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -725.959071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.959071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.230159 (E_RNA) where: Base-Base interactions energy: -447.143 where: short stacking energy: -232.304 Base-Backbone interact. energy: -0.782 local terms energy: -278.305811 where: bonds (distance) C4'-P energy: -55.152 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -67.354 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -644.295377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.295377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.593585 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -179.582 Base-Backbone interact. energy: -0.435 local terms energy: -241.557175 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -68.365 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -605.413543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462850 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -178.603 Base-Backbone interact. energy: -0.881 local terms energy: -228.660144 where: bonds (distance) C4'-P energy: -42.681 bonds (distance) P-C4' energy: -64.989 flat angles C4'-P-C4' energy: -49.056 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -533.260174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.260174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.842199 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.344 local terms energy: -183.778978 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -30.710 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: 353 Temperature: 0.900000 Total energy: -992.464832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.464832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.794794 (E_RNA) where: Base-Base interactions energy: -647.681 where: short stacking energy: -290.571 Base-Backbone interact. energy: -1.909 local terms energy: -343.204613 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -69.808 flat angles C4'-P-C4' energy: -73.992 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -90.284 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -993.124576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.124576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.254782 (E_RNA) where: Base-Base interactions energy: -650.815 where: short stacking energy: -305.418 Base-Backbone interact. energy: 0.271 local terms energy: -342.710912 where: bonds (distance) C4'-P energy: -59.377 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -78.534 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -90.841 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -952.255564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.255564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.863747 (E_RNA) where: Base-Base interactions energy: -618.950 where: short stacking energy: -292.080 Base-Backbone interact. energy: -0.211 local terms energy: -333.702338 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -72.548 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -39.970 tors. eta vs tors. theta energy: -94.943 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -825.912050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.912050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.053187 (E_RNA) where: Base-Base interactions energy: -537.596 where: short stacking energy: -232.535 Base-Backbone interact. energy: -1.834 local terms energy: -286.622776 where: bonds (distance) C4'-P energy: -61.477 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -796.260758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.260758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.667098 (E_RNA) where: Base-Base interactions energy: -516.473 where: short stacking energy: -232.307 Base-Backbone interact. energy: -0.277 local terms energy: -279.916472 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -59.534 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -719.791157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.791157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.885078 (E_RNA) where: Base-Base interactions energy: -452.903 where: short stacking energy: -205.168 Base-Backbone interact. energy: 0.445 local terms energy: -267.426331 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -680.238738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.238738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.407232 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -202.441 Base-Backbone interact. energy: -0.060 local terms energy: -253.187775 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -42.558 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -623.404055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.404055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.198950 (E_RNA) where: Base-Base interactions energy: -400.156 where: short stacking energy: -170.394 Base-Backbone interact. energy: -2.430 local terms energy: -221.613356 where: bonds (distance) C4'-P energy: -51.886 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -33.369 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: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -590.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062598 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.787 local terms energy: -207.436227 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -31.287 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -547.267899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.267899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.936901 (E_RNA) where: Base-Base interactions energy: -335.866 where: short stacking energy: -143.590 Base-Backbone interact. energy: 0.231 local terms energy: -212.301368 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1026.400654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.400654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.721712 (E_RNA) where: Base-Base interactions energy: -678.487 where: short stacking energy: -309.250 Base-Backbone interact. energy: -0.204 local terms energy: -348.030425 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -78.377 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -89.690 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -983.993929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.993929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.724254 (E_RNA) where: Base-Base interactions energy: -654.726 where: short stacking energy: -297.953 Base-Backbone interact. energy: -1.261 local terms energy: -328.737259 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -57.741 flat angles C4'-P-C4' energy: -74.575 flat angles P-C4'-P energy: -48.766 tors. eta vs tors. theta energy: -94.637 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -946.782764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.782764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.169160 (E_RNA) where: Base-Base interactions energy: -613.543 where: short stacking energy: -271.905 Base-Backbone interact. energy: -0.040 local terms energy: -333.586111 where: bonds (distance) C4'-P energy: -67.998 bonds (distance) P-C4' energy: -58.460 flat angles C4'-P-C4' energy: -69.617 flat angles P-C4'-P energy: -49.070 tors. eta vs tors. theta energy: -88.442 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -785.891538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.891538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.564840 (E_RNA) where: Base-Base interactions energy: -496.520 where: short stacking energy: -224.891 Base-Backbone interact. energy: -1.419 local terms energy: -288.625734 where: bonds (distance) C4'-P energy: -65.308 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -50.252 tors. eta vs tors. theta energy: -54.107 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: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -799.400253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.400253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.744333 (E_RNA) where: Base-Base interactions energy: -514.364 where: short stacking energy: -243.157 Base-Backbone interact. energy: -0.822 local terms energy: -284.558737 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -63.742 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -720.745375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.745375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.935473 (E_RNA) where: Base-Base interactions energy: -450.830 where: short stacking energy: -218.247 Base-Backbone interact. energy: 1.166 local terms energy: -271.271145 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -62.475 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -687.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.553109 (E_RNA) where: Base-Base interactions energy: -426.828 where: short stacking energy: -204.883 Base-Backbone interact. energy: -1.545 local terms energy: -259.180290 where: bonds (distance) C4'-P energy: -59.565 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -37.771 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -676.247278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.247278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.947887 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -190.498 Base-Backbone interact. energy: -0.182 local terms energy: -245.754263 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -59.242 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -46.035 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -636.393921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.781679 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -186.982 Base-Backbone interact. energy: -0.365 local terms energy: -230.155549 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -539.777757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.241461 (E_RNA) where: Base-Base interactions energy: -344.106 where: short stacking energy: -141.859 Base-Backbone interact. energy: -1.017 local terms energy: -195.117775 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -47.635 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1013.206906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.206906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.827781 (E_RNA) where: Base-Base interactions energy: -677.088 where: short stacking energy: -305.453 Base-Backbone interact. energy: -0.507 local terms energy: -336.233151 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -61.317 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -50.302 tors. eta vs tors. theta energy: -94.792 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -948.205156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.205156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.461895 (E_RNA) where: Base-Base interactions energy: -619.065 where: short stacking energy: -306.670 Base-Backbone interact. energy: -0.790 local terms energy: -328.607331 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -102.316 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -946.755156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.755156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.365824 (E_RNA) where: Base-Base interactions energy: -619.341 where: short stacking energy: -288.072 Base-Backbone interact. energy: -1.085 local terms energy: -326.939557 where: bonds (distance) C4'-P energy: -66.270 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -65.705 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -783.413262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.413262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.766084 (E_RNA) where: Base-Base interactions energy: -493.073 where: short stacking energy: -254.869 Base-Backbone interact. energy: -0.285 local terms energy: -290.407269 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -55.167 flat angles C4'-P-C4' energy: -57.963 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -763.902354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.902354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.362927 (E_RNA) where: Base-Base interactions energy: -474.639 where: short stacking energy: -230.213 Base-Backbone interact. energy: 0.930 local terms energy: -290.654159 where: bonds (distance) C4'-P energy: -60.405 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -63.080 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -62.164 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -692.699748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.699748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.406226 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -209.576 Base-Backbone interact. energy: 0.190 local terms energy: -270.039141 where: bonds (distance) C4'-P energy: -59.642 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -58.148 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -656.230904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.230904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.445230 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -187.375 Base-Backbone interact. energy: 0.306 local terms energy: -255.416671 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -61.227 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -42.900 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -634.281777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.281777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.458541 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -184.615 Base-Backbone interact. energy: -0.310 local terms energy: -221.143032 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -621.658213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.658213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.167816 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -186.001 Base-Backbone interact. energy: 0.070 local terms energy: -216.681169 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -554.996947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.996947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.328932 (E_RNA) where: Base-Base interactions energy: -333.238 where: short stacking energy: -160.080 Base-Backbone interact. energy: 1.778 local terms energy: -224.868876 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -37.150 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1012.423165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.423165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.736339 (E_RNA) where: Base-Base interactions energy: -669.592 where: short stacking energy: -313.762 Base-Backbone interact. energy: 0.290 local terms energy: -343.434201 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -62.239 flat angles C4'-P-C4' energy: -77.416 flat angles P-C4'-P energy: -48.819 tors. eta vs tors. theta energy: -91.618 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -978.022654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.022654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.677883 (E_RNA) where: Base-Base interactions energy: -648.348 where: short stacking energy: -298.745 Base-Backbone interact. energy: 0.054 local terms energy: -330.383676 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -922.231297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.231297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.617250 (E_RNA) where: Base-Base interactions energy: -590.326 where: short stacking energy: -274.286 Base-Backbone interact. energy: -1.112 local terms energy: -331.178927 where: bonds (distance) C4'-P energy: -72.061 bonds (distance) P-C4' energy: -53.633 flat angles C4'-P-C4' energy: -71.456 flat angles P-C4'-P energy: -53.798 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -798.911215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.911215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.009782 (E_RNA) where: Base-Base interactions energy: -493.336 where: short stacking energy: -249.530 Base-Backbone interact. energy: -1.639 local terms energy: -304.035418 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -65.832 flat angles P-C4'-P energy: -46.468 tors. eta vs tors. theta energy: -68.512 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -739.408574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.408574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.927005 (E_RNA) where: Base-Base interactions energy: -476.051 where: short stacking energy: -209.720 Base-Backbone interact. energy: 0.010 local terms energy: -263.885969 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -694.311433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.311433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.277513 (E_RNA) where: Base-Base interactions energy: -427.867 where: short stacking energy: -211.188 Base-Backbone interact. energy: -0.317 local terms energy: -267.093980 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -52.789 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -55.419 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -649.891752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.891752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.591917 (E_RNA) where: Base-Base interactions energy: -412.877 where: short stacking energy: -206.948 Base-Backbone interact. energy: 0.334 local terms energy: -242.048672 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -47.525 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: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -645.751371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.751371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.983254 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -191.458 Base-Backbone interact. energy: 1.269 local terms energy: -226.251129 where: bonds (distance) C4'-P energy: -56.083 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -575.323116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.323116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.585745 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.667 local terms energy: -209.376903 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -24.443 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -522.988981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.683387 (E_RNA) where: Base-Base interactions energy: -338.633 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.353 local terms energy: -184.697637 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1007.878370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.878370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.225107 (E_RNA) where: Base-Base interactions energy: -668.623 where: short stacking energy: -321.305 Base-Backbone interact. energy: -0.513 local terms energy: -339.089103 where: bonds (distance) C4'-P energy: -62.884 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -71.289 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -99.648 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1000.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.868059 (E_RNA) where: Base-Base interactions energy: -670.988 where: short stacking energy: -318.605 Base-Backbone interact. energy: 0.092 local terms energy: -330.972260 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -71.125 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -101.146 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -916.306715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.306715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.779546 (E_RNA) where: Base-Base interactions energy: -594.845 where: short stacking energy: -275.908 Base-Backbone interact. energy: -0.623 local terms energy: -321.311944 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -56.179 flat angles C4'-P-C4' energy: -72.971 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -783.665666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.665666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.064234 (E_RNA) where: Base-Base interactions energy: -502.071 where: short stacking energy: -245.051 Base-Backbone interact. energy: 0.350 local terms energy: -282.343372 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -72.650 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -69.892 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -736.762863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.762863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.963560 (E_RNA) where: Base-Base interactions energy: -452.384 where: short stacking energy: -210.882 Base-Backbone interact. energy: 2.886 local terms energy: -287.465219 where: bonds (distance) C4'-P energy: -69.291 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -40.508 tors. eta vs tors. theta energy: -54.485 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -740.354677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.354677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.053745 (E_RNA) where: Base-Base interactions energy: -451.301 where: short stacking energy: -213.590 Base-Backbone interact. energy: -0.787 local terms energy: -288.966482 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -642.951969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.951969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.057884 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -196.512 Base-Backbone interact. energy: 5.023 local terms energy: -238.332676 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -37.006 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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -619.951648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.951648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.690153 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -178.041 Base-Backbone interact. energy: -1.130 local terms energy: -248.768131 where: bonds (distance) C4'-P energy: -54.098 bonds (distance) P-C4' energy: -59.531 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -40.085 tors. eta vs tors. theta energy: -34.849 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: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -608.750415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.557222 (E_RNA) where: Base-Base interactions energy: -376.377 where: short stacking energy: -176.322 Base-Backbone interact. energy: -0.777 local terms energy: -232.402549 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -30.630 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -525.385796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.385796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.847493 (E_RNA) where: Base-Base interactions energy: -315.246 where: short stacking energy: -127.510 Base-Backbone interact. energy: -0.831 local terms energy: -209.770212 where: bonds (distance) C4'-P energy: -55.329 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -18.456 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: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1018.255417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.255417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.417924 (E_RNA) where: Base-Base interactions energy: -681.053 where: short stacking energy: -305.488 Base-Backbone interact. energy: -1.910 local terms energy: -336.455021 where: bonds (distance) C4'-P energy: -58.608 bonds (distance) P-C4' energy: -62.642 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -49.247 tors. eta vs tors. theta energy: -94.427 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -984.897015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.897015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.138913 (E_RNA) where: Base-Base interactions energy: -642.989 where: short stacking energy: -312.192 Base-Backbone interact. energy: -0.333 local terms energy: -341.816887 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -68.368 flat angles P-C4'-P energy: -43.985 tors. eta vs tors. theta energy: -104.655 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -909.956277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.956277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.090407 (E_RNA) where: Base-Base interactions energy: -611.502 where: short stacking energy: -283.665 Base-Backbone interact. energy: -1.301 local terms energy: -297.287685 where: bonds (distance) C4'-P energy: -63.178 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -57.103 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -777.893189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.893189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.039918 (E_RNA) where: Base-Base interactions energy: -486.616 where: short stacking energy: -242.149 Base-Backbone interact. energy: -0.517 local terms energy: -290.906156 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -51.762 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -793.970608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.970608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.131907 (E_RNA) where: Base-Base interactions energy: -510.812 where: short stacking energy: -254.862 Base-Backbone interact. energy: 3.737 local terms energy: -287.056747 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -59.029 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -49.154 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -714.944830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.944830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.768052 (E_RNA) where: Base-Base interactions energy: -450.821 where: short stacking energy: -232.179 Base-Backbone interact. energy: -2.942 local terms energy: -262.004399 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -40.446 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -667.301506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.301506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.826918 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -207.878 Base-Backbone interact. energy: -1.114 local terms energy: -250.546453 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -599.502369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.502369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.874570 (E_RNA) where: Base-Base interactions energy: -365.439 where: short stacking energy: -167.821 Base-Backbone interact. energy: -1.785 local terms energy: -232.650658 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -63.562 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -586.148685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.148685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.431790 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -170.129 Base-Backbone interact. energy: 0.041 local terms energy: -192.449479 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -544.377898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.779825 (E_RNA) where: Base-Base interactions energy: -316.740 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.578 local terms energy: -227.462141 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -58.261 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -43.328 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1030.377443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.377443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.734267 (E_RNA) where: Base-Base interactions energy: -686.410 where: short stacking energy: -331.553 Base-Backbone interact. energy: -0.738 local terms energy: -343.586981 where: bonds (distance) C4'-P energy: -64.571 bonds (distance) P-C4' energy: -62.929 flat angles C4'-P-C4' energy: -69.530 flat angles P-C4'-P energy: -46.255 tors. eta vs tors. theta energy: -100.302 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -943.895532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.895532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.080070 (E_RNA) where: Base-Base interactions energy: -614.185 where: short stacking energy: -298.924 Base-Backbone interact. energy: -0.797 local terms energy: -329.098776 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -95.315 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -916.573139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.573139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.928890 (E_RNA) where: Base-Base interactions energy: -596.476 where: short stacking energy: -284.390 Base-Backbone interact. energy: -0.940 local terms energy: -319.512848 where: bonds (distance) C4'-P energy: -58.694 bonds (distance) P-C4' energy: -74.012 flat angles C4'-P-C4' energy: -65.082 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -88.543 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -818.415096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.415096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.078187 (E_RNA) where: Base-Base interactions energy: -522.198 where: short stacking energy: -266.507 Base-Backbone interact. energy: -0.509 local terms energy: -296.370935 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -76.107 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -797.116656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.116656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.757711 (E_RNA) where: Base-Base interactions energy: -511.911 where: short stacking energy: -245.379 Base-Backbone interact. energy: -0.136 local terms energy: -285.710561 where: bonds (distance) C4'-P energy: -63.047 bonds (distance) P-C4' energy: -55.711 flat angles C4'-P-C4' energy: -68.345 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -64.022 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -717.299748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.299748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.083227 (E_RNA) where: Base-Base interactions energy: -457.224 where: short stacking energy: -236.774 Base-Backbone interact. energy: 1.520 local terms energy: -262.379278 where: bonds (distance) C4'-P energy: -47.559 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -38.862 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -693.831501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.831501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.703317 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -220.492 Base-Backbone interact. energy: 1.068 local terms energy: -249.045802 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -59.218 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: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -620.334457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.334457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.284125 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -192.299 Base-Backbone interact. energy: -0.963 local terms energy: -231.967823 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -29.710 tors. eta vs tors. theta energy: -41.056 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -581.095772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.293374 (E_RNA) where: Base-Base interactions energy: -368.917 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.006 local terms energy: -212.371318 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -527.989474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.989474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163975 (E_RNA) where: Base-Base interactions energy: -326.440 where: short stacking energy: -139.410 Base-Backbone interact. energy: -2.080 local terms energy: -200.643793 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -60.641 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -23.932 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1017.925573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.925573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.308766 (E_RNA) where: Base-Base interactions energy: -691.415 where: short stacking energy: -308.932 Base-Backbone interact. energy: -0.358 local terms energy: -326.535113 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -60.718 flat angles C4'-P-C4' energy: -73.861 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -100.535 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -949.130628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.130628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.518620 (E_RNA) where: Base-Base interactions energy: -627.362 where: short stacking energy: -299.015 Base-Backbone interact. energy: -0.605 local terms energy: -321.551368 where: bonds (distance) C4'-P energy: -57.424 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -47.612 tors. eta vs tors. theta energy: -91.971 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -918.037892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.037892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.469715 (E_RNA) where: Base-Base interactions energy: -598.623 where: short stacking energy: -294.013 Base-Backbone interact. energy: -0.541 local terms energy: -319.305513 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -70.257 flat angles C4'-P-C4' energy: -72.563 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -794.746864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.746864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.216564 (E_RNA) where: Base-Base interactions energy: -474.468 where: short stacking energy: -239.447 Base-Backbone interact. energy: -0.681 local terms energy: -320.067426 where: bonds (distance) C4'-P energy: -67.036 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -67.467 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -771.635512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.635512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.970650 (E_RNA) where: Base-Base interactions energy: -503.111 where: short stacking energy: -245.256 Base-Backbone interact. energy: -0.364 local terms energy: -268.496330 where: bonds (distance) C4'-P energy: -54.416 bonds (distance) P-C4' energy: -55.279 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -42.721 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -698.853439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.853439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.872362 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -219.614 Base-Backbone interact. energy: 0.694 local terms energy: -273.302292 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -68.582 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -36.538 tors. eta vs tors. theta energy: -48.304 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: 360 Temperature: 1.200000 Total energy: -661.811725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.811725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.465421 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -199.356 Base-Backbone interact. energy: -1.120 local terms energy: -248.065334 where: bonds (distance) C4'-P energy: -53.753 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -63.924 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -644.493901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.493901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.468692 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -186.811 Base-Backbone interact. energy: -1.275 local terms energy: -242.419202 where: bonds (distance) C4'-P energy: -57.942 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.584 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: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -607.942347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.942347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.675215 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -171.760 Base-Backbone interact. energy: 0.948 local terms energy: -239.093789 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -41.713 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: 360 Temperature: 1.350000 Total energy: -531.416061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.826217 (E_RNA) where: Base-Base interactions energy: -327.277 where: short stacking energy: -137.516 Base-Backbone interact. energy: 0.217 local terms energy: -204.766272 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -61.691 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1018.666003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.666003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.029975 (E_RNA) where: Base-Base interactions energy: -679.843 where: short stacking energy: -309.135 Base-Backbone interact. energy: -1.215 local terms energy: -337.972464 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -69.134 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -97.023 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -953.290177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.290177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.459409 (E_RNA) where: Base-Base interactions energy: -618.555 where: short stacking energy: -301.630 Base-Backbone interact. energy: -0.499 local terms energy: -334.405162 where: bonds (distance) C4'-P energy: -67.295 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -66.322 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -88.202 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -900.282871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.282871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.570318 (E_RNA) where: Base-Base interactions energy: -590.442 where: short stacking energy: -267.720 Base-Backbone interact. energy: -1.706 local terms energy: -308.421757 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -42.456 tors. eta vs tors. theta energy: -81.630 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -817.111418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.111418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.618659 (E_RNA) where: Base-Base interactions energy: -520.446 where: short stacking energy: -241.370 Base-Backbone interact. energy: -0.207 local terms energy: -296.965973 where: bonds (distance) C4'-P energy: -57.159 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -65.856 flat angles P-C4'-P energy: -31.658 tors. eta vs tors. theta energy: -79.852 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -762.106204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.106204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.771780 (E_RNA) where: Base-Base interactions energy: -469.836 where: short stacking energy: -228.492 Base-Backbone interact. energy: 1.775 local terms energy: -294.710281 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -63.921 flat angles P-C4'-P energy: -37.802 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -695.771956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.771956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.808805 (E_RNA) where: Base-Base interactions energy: -449.808 where: short stacking energy: -212.302 Base-Backbone interact. energy: 1.149 local terms energy: -247.149827 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -650.402989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.402989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.715703 (E_RNA) where: Base-Base interactions energy: -421.823 where: short stacking energy: -200.038 Base-Backbone interact. energy: -1.207 local terms energy: -227.685817 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -639.229498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.229498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.848213 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -176.766 Base-Backbone interact. energy: 1.315 local terms energy: -255.339523 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -54.598 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -612.180468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.180468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.356460 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.068 local terms energy: -228.454985 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -540.149667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.149667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385001 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -140.318 Base-Backbone interact. energy: -1.037 local terms energy: -195.677867 where: bonds (distance) C4'-P energy: -49.704 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -17.867 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: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1030.955995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.955995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.207842 (E_RNA) where: Base-Base interactions energy: -692.530 where: short stacking energy: -315.898 Base-Backbone interact. energy: -0.107 local terms energy: -338.570355 where: bonds (distance) C4'-P energy: -54.967 bonds (distance) P-C4' energy: -62.366 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -55.945 tors. eta vs tors. theta energy: -91.620 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -936.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.937956 (E_RNA) where: Base-Base interactions energy: -620.462 where: short stacking energy: -280.697 Base-Backbone interact. energy: -1.344 local terms energy: -315.131585 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -73.482 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -76.775 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -930.807667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.807667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.148196 (E_RNA) where: Base-Base interactions energy: -595.926 where: short stacking energy: -288.234 Base-Backbone interact. energy: -0.750 local terms energy: -334.471918 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -69.876 flat angles C4'-P-C4' energy: -66.507 flat angles P-C4'-P energy: -45.946 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -798.827114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.091788 (E_RNA) where: Base-Base interactions energy: -507.660 where: short stacking energy: -238.552 Base-Backbone interact. energy: -0.582 local terms energy: -290.849830 where: bonds (distance) C4'-P energy: -66.788 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -61.403 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -784.295801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.295801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.148811 (E_RNA) where: Base-Base interactions energy: -503.214 where: short stacking energy: -222.149 Base-Backbone interact. energy: 0.515 local terms energy: -282.449559 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -730.356004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.356004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.685626 (E_RNA) where: Base-Base interactions energy: -454.826 where: short stacking energy: -214.355 Base-Backbone interact. energy: -1.033 local terms energy: -275.826387 where: bonds (distance) C4'-P energy: -56.908 bonds (distance) P-C4' energy: -67.422 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -55.483 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -674.688253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.688253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.009107 (E_RNA) where: Base-Base interactions energy: -436.499 where: short stacking energy: -194.649 Base-Backbone interact. energy: -2.153 local terms energy: -236.356751 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -58.748 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -630.614661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.614661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.402238 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -187.310 Base-Backbone interact. energy: 2.822 local terms energy: -236.784797 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -57.862 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -46.382 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: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -623.436223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.436223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.259077 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -176.185 Base-Backbone interact. energy: 0.914 local terms energy: -237.633272 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -516.964768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.314193 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -130.937 Base-Backbone interact. energy: -1.257 local terms energy: -199.144195 where: bonds (distance) C4'-P energy: -56.796 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1017.382564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.382564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.701081 (E_RNA) where: Base-Base interactions energy: -663.704 where: short stacking energy: -301.265 Base-Backbone interact. energy: -1.089 local terms energy: -352.908061 where: bonds (distance) C4'-P energy: -67.802 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -93.905 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -947.291386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.291386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.612017 (E_RNA) where: Base-Base interactions energy: -616.420 where: short stacking energy: -286.228 Base-Backbone interact. energy: -1.730 local terms energy: -329.461433 where: bonds (distance) C4'-P energy: -68.785 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -75.354 flat angles P-C4'-P energy: -50.149 tors. eta vs tors. theta energy: -79.135 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -914.390056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.390056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.690789 (E_RNA) where: Base-Base interactions energy: -608.513 where: short stacking energy: -288.281 Base-Backbone interact. energy: 1.006 local terms energy: -307.184245 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -817.171962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.171962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.353811 (E_RNA) where: Base-Base interactions energy: -521.670 where: short stacking energy: -263.578 Base-Backbone interact. energy: -0.461 local terms energy: -295.222885 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -63.958 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -48.785 tors. eta vs tors. theta energy: -65.458 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -761.619266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.619266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.572406 (E_RNA) where: Base-Base interactions energy: -479.438 where: short stacking energy: -246.542 Base-Backbone interact. energy: -0.173 local terms energy: -282.961587 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -705.848756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.848756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.532696 (E_RNA) where: Base-Base interactions energy: -453.540 where: short stacking energy: -198.088 Base-Backbone interact. energy: 3.583 local terms energy: -256.575489 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -70.734 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -44.779 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -708.869219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.869219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.241584 (E_RNA) where: Base-Base interactions energy: -452.075 where: short stacking energy: -206.387 Base-Backbone interact. energy: 0.251 local terms energy: -257.417317 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -36.798 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -663.732331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.732331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.630710 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -195.852 Base-Backbone interact. energy: -1.197 local terms energy: -248.401722 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -71.083 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -600.541179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893991 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -178.714 Base-Backbone interact. energy: -0.777 local terms energy: -223.835924 where: bonds (distance) C4'-P energy: -51.712 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -565.559293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.559293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.902796 (E_RNA) where: Base-Base interactions energy: -372.853 where: short stacking energy: -154.499 Base-Backbone interact. energy: -1.222 local terms energy: -191.828389 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -50.402 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1016.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.178601 (E_RNA) where: Base-Base interactions energy: -663.985 where: short stacking energy: -311.715 Base-Backbone interact. energy: -0.654 local terms energy: -352.540227 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -70.486 flat angles C4'-P-C4' energy: -70.792 flat angles P-C4'-P energy: -51.823 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -952.058687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.058687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.388562 (E_RNA) where: Base-Base interactions energy: -604.273 where: short stacking energy: -278.966 Base-Backbone interact. energy: -1.963 local terms energy: -346.152621 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -65.860 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -53.698 tors. eta vs tors. theta energy: -89.100 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -932.896479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.896479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.344358 (E_RNA) where: Base-Base interactions energy: -612.279 where: short stacking energy: -300.925 Base-Backbone interact. energy: -1.636 local terms energy: -319.428736 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -69.661 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -83.202 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -817.917640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.917640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.690654 (E_RNA) where: Base-Base interactions energy: -531.659 where: short stacking energy: -248.901 Base-Backbone interact. energy: -1.883 local terms energy: -285.148901 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -41.639 tors. eta vs tors. theta energy: -65.298 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -791.473533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.473533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.020012 (E_RNA) where: Base-Base interactions energy: -516.709 where: short stacking energy: -239.729 Base-Backbone interact. energy: -0.914 local terms energy: -274.397006 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -65.206 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -740.683692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.466118 (E_RNA) where: Base-Base interactions energy: -484.788 where: short stacking energy: -234.177 Base-Backbone interact. energy: -1.448 local terms energy: -255.230024 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -60.356 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -658.879442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.879442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.566023 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -201.935 Base-Backbone interact. energy: -0.672 local terms energy: -246.311878 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -51.254 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -686.002921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.002921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.252989 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -203.865 Base-Backbone interact. energy: 1.241 local terms energy: -245.116930 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -62.127 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -585.808036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.808036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611477 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -158.691 Base-Backbone interact. energy: 8.109 local terms energy: -236.151645 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -25.366 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -597.869562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.722714 (E_RNA) where: Base-Base interactions energy: -369.076 where: short stacking energy: -160.458 Base-Backbone interact. energy: -1.338 local terms energy: -228.308942 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -61.120 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -38.926 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1018.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.523171 (E_RNA) where: Base-Base interactions energy: -692.033 where: short stacking energy: -304.641 Base-Backbone interact. energy: -0.253 local terms energy: -326.237007 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -90.990 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -970.032909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.032909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.209685 (E_RNA) where: Base-Base interactions energy: -638.694 where: short stacking energy: -297.711 Base-Backbone interact. energy: -1.631 local terms energy: -329.885164 where: bonds (distance) C4'-P energy: -60.521 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -94.614 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -927.106322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.106322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.392921 (E_RNA) where: Base-Base interactions energy: -619.820 where: short stacking energy: -303.193 Base-Backbone interact. energy: -2.482 local terms energy: -305.091669 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -65.021 flat angles P-C4'-P energy: -48.788 tors. eta vs tors. theta energy: -85.599 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -823.012438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.012438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.265304 (E_RNA) where: Base-Base interactions energy: -521.514 where: short stacking energy: -241.463 Base-Backbone interact. energy: -0.565 local terms energy: -301.186219 where: bonds (distance) C4'-P energy: -53.182 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -62.428 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -74.959 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -771.550249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.550249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.853936 (E_RNA) where: Base-Base interactions energy: -503.267 where: short stacking energy: -221.782 Base-Backbone interact. energy: -3.058 local terms energy: -265.529359 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -68.420 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -719.514718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.514718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.998785 (E_RNA) where: Base-Base interactions energy: -457.855 where: short stacking energy: -203.792 Base-Backbone interact. energy: -2.063 local terms energy: -260.080967 where: bonds (distance) C4'-P energy: -57.000 bonds (distance) P-C4' energy: -66.793 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -40.035 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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -678.642559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.642559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.039116 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -185.997 Base-Backbone interact. energy: -0.776 local terms energy: -260.901872 where: bonds (distance) C4'-P energy: -62.414 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -60.789 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -663.843191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.843191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.396676 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -190.481 Base-Backbone interact. energy: -1.518 local terms energy: -240.182097 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -63.033 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -581.451605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990926 (E_RNA) where: Base-Base interactions energy: -383.000 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.223 local terms energy: -198.767430 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -552.880118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.880118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621920 (E_RNA) where: Base-Base interactions energy: -340.202 where: short stacking energy: -156.972 Base-Backbone interact. energy: -1.917 local terms energy: -212.502831 where: bonds (distance) C4'-P energy: -59.149 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -988.221022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.221022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.409493 (E_RNA) where: Base-Base interactions energy: -647.192 where: short stacking energy: -302.030 Base-Backbone interact. energy: -1.131 local terms energy: -340.086939 where: bonds (distance) C4'-P energy: -56.947 bonds (distance) P-C4' energy: -68.201 flat angles C4'-P-C4' energy: -73.546 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -88.513 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1001.428842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.428842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.575597 (E_RNA) where: Base-Base interactions energy: -664.459 where: short stacking energy: -296.949 Base-Backbone interact. energy: -0.550 local terms energy: -336.567005 where: bonds (distance) C4'-P energy: -68.781 bonds (distance) P-C4' energy: -66.137 flat angles C4'-P-C4' energy: -68.040 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -91.994 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -895.799523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.799523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.985601 (E_RNA) where: Base-Base interactions energy: -587.615 where: short stacking energy: -281.999 Base-Backbone interact. energy: -1.780 local terms energy: -306.590223 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -59.512 flat angles C4'-P-C4' energy: -64.308 flat angles P-C4'-P energy: -55.479 tors. eta vs tors. theta energy: -75.945 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -848.151963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.151963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.645148 (E_RNA) where: Base-Base interactions energy: -544.340 where: short stacking energy: -257.655 Base-Backbone interact. energy: -0.664 local terms energy: -303.640823 where: bonds (distance) C4'-P energy: -54.300 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -74.924 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -750.495939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.495939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.862490 (E_RNA) where: Base-Base interactions energy: -486.521 where: short stacking energy: -223.244 Base-Backbone interact. energy: -1.637 local terms energy: -262.705157 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -54.739 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -725.858162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.858162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.283304 (E_RNA) where: Base-Base interactions energy: -463.845 where: short stacking energy: -200.299 Base-Backbone interact. energy: -2.221 local terms energy: -260.217036 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -66.127 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -706.199464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.199464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.318084 (E_RNA) where: Base-Base interactions energy: -446.137 where: short stacking energy: -191.780 Base-Backbone interact. energy: -1.853 local terms energy: -258.328316 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -630.203879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.203879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.640096 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -182.176 Base-Backbone interact. energy: 1.667 local terms energy: -225.207219 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -601.500974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.500974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.539244 (E_RNA) where: Base-Base interactions energy: -374.482 where: short stacking energy: -184.976 Base-Backbone interact. energy: 1.275 local terms energy: -229.331641 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -36.965 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -515.351901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.728756 (E_RNA) where: Base-Base interactions energy: -307.196 where: short stacking energy: -136.401 Base-Backbone interact. energy: -1.821 local terms energy: -213.711760 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -987.117812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.117812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.337001 (E_RNA) where: Base-Base interactions energy: -636.491 where: short stacking energy: -286.285 Base-Backbone interact. energy: -2.420 local terms energy: -348.425713 where: bonds (distance) C4'-P energy: -71.855 bonds (distance) P-C4' energy: -67.620 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1012.227977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.227977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.713733 (E_RNA) where: Base-Base interactions energy: -659.710 where: short stacking energy: -310.415 Base-Backbone interact. energy: 0.071 local terms energy: -353.074184 where: bonds (distance) C4'-P energy: -68.693 bonds (distance) P-C4' energy: -71.264 flat angles C4'-P-C4' energy: -75.003 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -90.980 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -921.461372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.461372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.902602 (E_RNA) where: Base-Base interactions energy: -613.524 where: short stacking energy: -292.159 Base-Backbone interact. energy: -1.828 local terms energy: -306.550569 where: bonds (distance) C4'-P energy: -55.735 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -40.458 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -825.298458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.298458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.413569 (E_RNA) where: Base-Base interactions energy: -515.410 where: short stacking energy: -255.507 Base-Backbone interact. energy: -0.225 local terms energy: -309.779457 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -68.834 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -75.265 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -763.699850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.699850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.109677 (E_RNA) where: Base-Base interactions energy: -498.469 where: short stacking energy: -236.954 Base-Backbone interact. energy: 2.495 local terms energy: -268.136401 where: bonds (distance) C4'-P energy: -50.945 bonds (distance) P-C4' energy: -58.841 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -730.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.501663 (E_RNA) where: Base-Base interactions energy: -467.943 where: short stacking energy: -222.588 Base-Backbone interact. energy: -1.376 local terms energy: -261.182044 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -66.033 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -729.727510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.727510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.714591 (E_RNA) where: Base-Base interactions energy: -464.767 where: short stacking energy: -220.348 Base-Backbone interact. energy: -0.819 local terms energy: -265.128843 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -51.046 flat angles C4'-P-C4' energy: -68.997 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -663.962905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.962905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.149522 (E_RNA) where: Base-Base interactions energy: -449.495 where: short stacking energy: -184.664 Base-Backbone interact. energy: -1.698 local terms energy: -212.956825 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -54.822 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -637.266290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.266290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.762527 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -172.846 Base-Backbone interact. energy: 0.700 local terms energy: -236.070990 where: bonds (distance) C4'-P energy: -58.414 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -40.125 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -498.545172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.545172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.682305 (E_RNA) where: Base-Base interactions energy: -320.681 where: short stacking energy: -154.232 Base-Backbone interact. energy: 3.633 local terms energy: -184.633705 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -971.239097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.239097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.567453 (E_RNA) where: Base-Base interactions energy: -642.485 where: short stacking energy: -293.089 Base-Backbone interact. energy: -1.664 local terms energy: -327.417844 where: bonds (distance) C4'-P energy: -67.515 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -68.999 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -79.901 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -995.875464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.875464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.114644 (E_RNA) where: Base-Base interactions energy: -659.662 where: short stacking energy: -302.637 Base-Backbone interact. energy: -0.217 local terms energy: -336.234893 where: bonds (distance) C4'-P energy: -66.165 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -93.029 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -927.854332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.854332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.018433 (E_RNA) where: Base-Base interactions energy: -620.069 where: short stacking energy: -271.752 Base-Backbone interact. energy: 1.051 local terms energy: -308.999592 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -51.746 flat angles C4'-P-C4' energy: -73.850 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -819.765070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.765070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.304391 (E_RNA) where: Base-Base interactions energy: -513.220 where: short stacking energy: -276.617 Base-Backbone interact. energy: 2.225 local terms energy: -309.308868 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -66.625 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -42.082 tors. eta vs tors. theta energy: -80.425 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -763.936216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.936216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.249976 (E_RNA) where: Base-Base interactions energy: -480.318 where: short stacking energy: -235.030 Base-Backbone interact. energy: -0.501 local terms energy: -283.430550 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -68.049 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -677.887753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.887753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.366604 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -199.464 Base-Backbone interact. energy: -1.495 local terms energy: -243.789351 where: bonds (distance) C4'-P energy: -63.175 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -675.299389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.299389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.408183 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -184.273 Base-Backbone interact. energy: -1.033 local terms energy: -260.797529 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -51.060 flat angles C4'-P-C4' energy: -65.060 flat angles P-C4'-P energy: -49.344 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -697.370381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.370381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.740875 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -201.684 Base-Backbone interact. energy: -2.503 local terms energy: -257.938081 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -586.447029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.447029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789128 (E_RNA) where: Base-Base interactions energy: -347.185 where: short stacking energy: -164.229 Base-Backbone interact. energy: 0.525 local terms energy: -241.128976 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -53.174 flat angles P-C4'-P energy: -45.638 tors. eta vs tors. theta energy: -40.961 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -527.016039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.064795 (E_RNA) where: Base-Base interactions energy: -340.086 where: short stacking energy: -152.250 Base-Backbone interact. energy: 1.859 local terms energy: -191.837894 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -979.138960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.138960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.490179 (E_RNA) where: Base-Base interactions energy: -654.693 where: short stacking energy: -278.863 Base-Backbone interact. energy: -0.976 local terms energy: -323.821136 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -52.869 flat angles C4'-P-C4' energy: -70.860 flat angles P-C4'-P energy: -56.684 tors. eta vs tors. theta energy: -78.601 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1011.119530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.119530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.736833 (E_RNA) where: Base-Base interactions energy: -671.959 where: short stacking energy: -326.583 Base-Backbone interact. energy: 0.022 local terms energy: -339.798981 where: bonds (distance) C4'-P energy: -61.108 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -66.614 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -97.310 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: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -950.685826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.685826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.042866 (E_RNA) where: Base-Base interactions energy: -625.145 where: short stacking energy: -280.982 Base-Backbone interact. energy: 2.030 local terms energy: -327.927642 where: bonds (distance) C4'-P energy: -66.552 bonds (distance) P-C4' energy: -70.556 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -778.554783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.554783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.019143 (E_RNA) where: Base-Base interactions energy: -494.120 where: short stacking energy: -217.381 Base-Backbone interact. energy: -1.250 local terms energy: -283.649387 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -64.852 flat angles C4'-P-C4' energy: -58.499 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -796.850316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.850316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.329489 (E_RNA) where: Base-Base interactions energy: -510.144 where: short stacking energy: -247.561 Base-Backbone interact. energy: 1.261 local terms energy: -288.446259 where: bonds (distance) C4'-P energy: -60.548 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -65.297 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -63.137 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -756.314064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.314064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.538019 (E_RNA) where: Base-Base interactions energy: -474.445 where: short stacking energy: -219.682 Base-Backbone interact. energy: -0.969 local terms energy: -282.124674 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -59.938 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -60.360 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -674.062833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.062833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.803478 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -210.060 Base-Backbone interact. energy: -0.747 local terms energy: -243.461496 where: bonds (distance) C4'-P energy: -55.505 bonds (distance) P-C4' energy: -55.958 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -43.153 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: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -680.886367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.886367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.118711 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -184.428 Base-Backbone interact. energy: -1.441 local terms energy: -256.573749 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -66.518 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -626.237011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.237011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.777796 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -197.820 Base-Backbone interact. energy: 2.002 local terms energy: -219.006294 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -531.515479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.515479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.002107 (E_RNA) where: Base-Base interactions energy: -319.778 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.137 local terms energy: -218.360522 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -59.824 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1023.998321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.998321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.754593 (E_RNA) where: Base-Base interactions energy: -690.019 where: short stacking energy: -320.569 Base-Backbone interact. energy: -0.643 local terms energy: -334.092857 where: bonds (distance) C4'-P energy: -62.593 bonds (distance) P-C4' energy: -57.987 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -94.296 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -954.008659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.008659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.445825 (E_RNA) where: Base-Base interactions energy: -624.235 where: short stacking energy: -291.373 Base-Backbone interact. energy: -0.068 local terms energy: -330.142949 where: bonds (distance) C4'-P energy: -60.633 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -66.701 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -93.450 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -966.973133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.973133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.023810 (E_RNA) where: Base-Base interactions energy: -640.486 where: short stacking energy: -300.078 Base-Backbone interact. energy: -0.959 local terms energy: -325.579469 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -71.871 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -88.843 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -802.656586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.656586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.711009 (E_RNA) where: Base-Base interactions energy: -498.646 where: short stacking energy: -235.084 Base-Backbone interact. energy: -0.707 local terms energy: -303.357955 where: bonds (distance) C4'-P energy: -58.562 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -67.324 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -69.113 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -782.841093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.841093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.821882 (E_RNA) where: Base-Base interactions energy: -509.965 where: short stacking energy: -228.896 Base-Backbone interact. energy: -1.855 local terms energy: -272.001746 where: bonds (distance) C4'-P energy: -49.669 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -68.014 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: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -764.095895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.095895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.371291 (E_RNA) where: Base-Base interactions energy: -485.644 where: short stacking energy: -235.380 Base-Backbone interact. energy: -0.131 local terms energy: -278.595467 where: bonds (distance) C4'-P energy: -50.426 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -69.324 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -749.195526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.195526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.086900 (E_RNA) where: Base-Base interactions energy: -470.637 where: short stacking energy: -208.109 Base-Backbone interact. energy: -1.462 local terms energy: -277.987329 where: bonds (distance) C4'-P energy: -64.109 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -42.567 tors. eta vs tors. theta energy: -46.992 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -637.047185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.047185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.170954 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -183.999 Base-Backbone interact. energy: -0.694 local terms energy: -242.742151 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -40.507 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -607.303922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.993295 (E_RNA) where: Base-Base interactions energy: -396.507 where: short stacking energy: -178.056 Base-Backbone interact. energy: 1.581 local terms energy: -213.067896 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -33.158 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -507.149540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.149540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.391784 (E_RNA) where: Base-Base interactions energy: -320.208 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.970 local terms energy: -191.213404 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -15.518 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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1044.028591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.028591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.211785 (E_RNA) where: Base-Base interactions energy: -684.082 where: short stacking energy: -315.319 Base-Backbone interact. energy: -0.494 local terms energy: -359.635606 where: bonds (distance) C4'-P energy: -66.409 bonds (distance) P-C4' energy: -68.666 flat angles C4'-P-C4' energy: -71.248 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -95.461 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -967.031160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.031160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.383190 (E_RNA) where: Base-Base interactions energy: -642.256 where: short stacking energy: -296.288 Base-Backbone interact. energy: 0.049 local terms energy: -325.176130 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -74.692 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -87.375 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -920.347817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.347817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.132568 (E_RNA) where: Base-Base interactions energy: -607.794 where: short stacking energy: -272.139 Base-Backbone interact. energy: 0.947 local terms energy: -314.286166 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -827.633698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.633698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.320550 (E_RNA) where: Base-Base interactions energy: -525.075 where: short stacking energy: -252.850 Base-Backbone interact. energy: -0.706 local terms energy: -302.540476 where: bonds (distance) C4'-P energy: -59.586 bonds (distance) P-C4' energy: -57.389 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -68.388 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -777.673762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.673762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.846721 (E_RNA) where: Base-Base interactions energy: -489.144 where: short stacking energy: -234.650 Base-Backbone interact. energy: -2.114 local terms energy: -286.589588 where: bonds (distance) C4'-P energy: -57.537 bonds (distance) P-C4' energy: -64.111 flat angles C4'-P-C4' energy: -59.075 flat angles P-C4'-P energy: -40.569 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -712.884252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.884252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.468006 (E_RNA) where: Base-Base interactions energy: -476.048 where: short stacking energy: -219.798 Base-Backbone interact. energy: -1.084 local terms energy: -236.335797 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -37.765 tors. eta vs tors. theta energy: -56.382 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -682.028804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.028804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.731560 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -200.450 Base-Backbone interact. energy: 0.213 local terms energy: -254.235776 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -55.391 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -50.699 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -678.458823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.458823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.930329 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -190.683 Base-Backbone interact. energy: -0.496 local terms energy: -249.199380 where: bonds (distance) C4'-P energy: -54.630 bonds (distance) P-C4' energy: -65.589 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -634.269458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.269458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.359058 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -187.528 Base-Backbone interact. energy: -1.358 local terms energy: -245.714353 where: bonds (distance) C4'-P energy: -51.951 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -544.052678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.052678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.480086 (E_RNA) where: Base-Base interactions energy: -332.052 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.071 local terms energy: -212.356976 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1037.831707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.831707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.937286 (E_RNA) where: Base-Base interactions energy: -683.975 where: short stacking energy: -319.087 Base-Backbone interact. energy: 0.210 local terms energy: -354.172816 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -69.788 flat angles C4'-P-C4' energy: -73.755 flat angles P-C4'-P energy: -56.417 tors. eta vs tors. theta energy: -99.014 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -992.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.571427 (E_RNA) where: Base-Base interactions energy: -645.454 where: short stacking energy: -308.883 Base-Backbone interact. energy: -0.446 local terms energy: -346.672061 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -70.171 flat angles P-C4'-P energy: -54.664 tors. eta vs tors. theta energy: -96.173 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -933.262798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.262798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.304397 (E_RNA) where: Base-Base interactions energy: -621.747 where: short stacking energy: -276.163 Base-Backbone interact. energy: -0.421 local terms energy: -311.136358 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -63.613 flat angles C4'-P-C4' energy: -69.417 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -83.795 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -794.514671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.514671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.701648 (E_RNA) where: Base-Base interactions energy: -500.053 where: short stacking energy: -247.865 Base-Backbone interact. energy: -0.674 local terms energy: -293.974370 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -57.554 flat angles C4'-P-C4' energy: -70.627 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -68.934 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -791.857263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.857263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.191941 (E_RNA) where: Base-Base interactions energy: -513.721 where: short stacking energy: -245.385 Base-Backbone interact. energy: 2.144 local terms energy: -280.614735 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -58.272 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -63.300 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -754.071804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.071804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.507946 (E_RNA) where: Base-Base interactions energy: -496.013 where: short stacking energy: -222.595 Base-Backbone interact. energy: -0.505 local terms energy: -257.990523 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -67.797 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -703.256821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.256821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.590071 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -205.063 Base-Backbone interact. energy: -0.653 local terms energy: -249.914400 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -74.743 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -640.126072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.126072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.680357 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -189.335 Base-Backbone interact. energy: -0.454 local terms energy: -239.920407 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -60.666 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -578.445538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.445538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740648 (E_RNA) where: Base-Base interactions energy: -351.613 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.581 local terms energy: -226.547471 where: bonds (distance) C4'-P energy: -61.692 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -56.091 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -563.978134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.978134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.815673 (E_RNA) where: Base-Base interactions energy: -353.096 where: short stacking energy: -167.022 Base-Backbone interact. energy: 0.215 local terms energy: -211.935317 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1036.396275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.396275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.857715 (E_RNA) where: Base-Base interactions energy: -696.525 where: short stacking energy: -316.553 Base-Backbone interact. energy: -0.385 local terms energy: -339.948606 where: bonds (distance) C4'-P energy: -65.193 bonds (distance) P-C4' energy: -62.181 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -44.754 tors. eta vs tors. theta energy: -97.133 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -969.896680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.896680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.342687 (E_RNA) where: Base-Base interactions energy: -629.394 where: short stacking energy: -300.535 Base-Backbone interact. energy: -0.410 local terms energy: -340.539337 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -73.622 flat angles C4'-P-C4' energy: -70.461 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -91.881 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -934.975156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.975156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.044871 (E_RNA) where: Base-Base interactions energy: -613.742 where: short stacking energy: -296.394 Base-Backbone interact. energy: -0.514 local terms energy: -320.789508 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -63.062 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -82.885 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -802.745834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.745834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.532942 (E_RNA) where: Base-Base interactions energy: -518.353 where: short stacking energy: -251.914 Base-Backbone interact. energy: 0.625 local terms energy: -285.804138 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -63.195 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -765.355556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.355556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.630258 (E_RNA) where: Base-Base interactions energy: -483.995 where: short stacking energy: -226.049 Base-Backbone interact. energy: 0.562 local terms energy: -282.197205 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -57.152 flat angles C4'-P-C4' energy: -59.053 flat angles P-C4'-P energy: -42.348 tors. eta vs tors. theta energy: -66.043 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -766.616507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.616507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.724994 (E_RNA) where: Base-Base interactions energy: -495.156 where: short stacking energy: -214.754 Base-Backbone interact. energy: -0.318 local terms energy: -271.250673 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -679.979465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.979465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.375131 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -204.883 Base-Backbone interact. energy: 1.618 local terms energy: -242.692917 where: bonds (distance) C4'-P energy: -53.960 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -666.522247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.522247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.936289 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -201.352 Base-Backbone interact. energy: 0.377 local terms energy: -235.924004 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -579.371149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879501 (E_RNA) where: Base-Base interactions energy: -347.704 where: short stacking energy: -168.090 Base-Backbone interact. energy: -2.151 local terms energy: -230.024704 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -566.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.827350 (E_RNA) where: Base-Base interactions energy: -339.625 where: short stacking energy: -162.420 Base-Backbone interact. energy: 1.234 local terms energy: -229.436086 where: bonds (distance) C4'-P energy: -57.700 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -39.543 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1037.235898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.235898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.427818 (E_RNA) where: Base-Base interactions energy: -692.866 where: short stacking energy: -311.798 Base-Backbone interact. energy: -0.694 local terms energy: -344.867062 where: bonds (distance) C4'-P energy: -54.330 bonds (distance) P-C4' energy: -67.793 flat angles C4'-P-C4' energy: -75.357 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -93.593 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -998.979771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.979771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.056194 (E_RNA) where: Base-Base interactions energy: -657.875 where: short stacking energy: -292.973 Base-Backbone interact. energy: -1.367 local terms energy: -340.814142 where: bonds (distance) C4'-P energy: -69.617 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -66.714 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -96.423 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -935.927980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.927980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.107808 (E_RNA) where: Base-Base interactions energy: -611.637 where: short stacking energy: -280.590 Base-Backbone interact. energy: -0.240 local terms energy: -324.230688 where: bonds (distance) C4'-P energy: -72.147 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -68.571 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -74.068 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -823.400444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.400444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.824963 (E_RNA) where: Base-Base interactions energy: -515.226 where: short stacking energy: -250.681 Base-Backbone interact. energy: -0.923 local terms energy: -307.675856 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -53.602 tors. eta vs tors. theta energy: -73.034 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -772.198248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.198248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.531681 (E_RNA) where: Base-Base interactions energy: -509.187 where: short stacking energy: -245.508 Base-Backbone interact. energy: 2.165 local terms energy: -265.509891 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -65.122 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -771.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.817041 (E_RNA) where: Base-Base interactions energy: -485.103 where: short stacking energy: -226.270 Base-Backbone interact. energy: -0.985 local terms energy: -285.728734 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -48.834 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -683.677541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.677541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.050739 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -192.647 Base-Backbone interact. energy: -0.492 local terms energy: -249.924995 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -62.106 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -624.432369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.432369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.368990 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.955 local terms energy: -235.967815 where: bonds (distance) C4'-P energy: -64.575 bonds (distance) P-C4' energy: -53.832 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -574.393410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288687 (E_RNA) where: Base-Base interactions energy: -356.786 where: short stacking energy: -175.595 Base-Backbone interact. energy: -0.680 local terms energy: -217.822497 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -28.123 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -564.758393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.499588 (E_RNA) where: Base-Base interactions energy: -331.740 where: short stacking energy: -144.604 Base-Backbone interact. energy: -0.355 local terms energy: -233.404345 where: bonds (distance) C4'-P energy: -60.317 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -20.700 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1046.065827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.065827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.327095 (E_RNA) where: Base-Base interactions energy: -688.755 where: short stacking energy: -296.573 Base-Backbone interact. energy: -2.567 local terms energy: -355.004695 where: bonds (distance) C4'-P energy: -69.473 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -46.472 tors. eta vs tors. theta energy: -92.217 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -997.540988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.540988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.877882 (E_RNA) where: Base-Base interactions energy: -678.934 where: short stacking energy: -307.665 Base-Backbone interact. energy: -2.282 local terms energy: -316.662010 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -57.029 flat angles C4'-P-C4' energy: -69.834 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -94.674 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -955.840425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.840425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.107618 (E_RNA) where: Base-Base interactions energy: -634.365 where: short stacking energy: -298.219 Base-Backbone interact. energy: 0.654 local terms energy: -322.395881 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -57.687 flat angles C4'-P-C4' energy: -74.370 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -86.803 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -803.983955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.983955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.088779 (E_RNA) where: Base-Base interactions energy: -521.162 where: short stacking energy: -232.336 Base-Backbone interact. energy: -2.048 local terms energy: -280.879312 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -766.424664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.424664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.009091 (E_RNA) where: Base-Base interactions energy: -479.751 where: short stacking energy: -242.045 Base-Backbone interact. energy: -0.920 local terms energy: -286.337720 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -70.288 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -69.933 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -766.449066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.449066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.963940 (E_RNA) where: Base-Base interactions energy: -470.531 where: short stacking energy: -238.820 Base-Backbone interact. energy: -0.940 local terms energy: -295.493341 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -689.930595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.930595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.826303 (E_RNA) where: Base-Base interactions energy: -459.504 where: short stacking energy: -203.723 Base-Backbone interact. energy: -2.586 local terms energy: -228.736186 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -40.327 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -619.183898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.183898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.945173 (E_RNA) where: Base-Base interactions energy: -378.478 where: short stacking energy: -184.729 Base-Backbone interact. energy: -1.980 local terms energy: -239.486548 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -608.681759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.967275 (E_RNA) where: Base-Base interactions energy: -374.173 where: short stacking energy: -164.368 Base-Backbone interact. energy: -1.345 local terms energy: -233.448809 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -605.494928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.154723 (E_RNA) where: Base-Base interactions energy: -364.662 where: short stacking energy: -165.481 Base-Backbone interact. energy: 3.726 local terms energy: -245.218595 where: bonds (distance) C4'-P energy: -56.046 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1026.272132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.272132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.785999 (E_RNA) where: Base-Base interactions energy: -680.053 where: short stacking energy: -315.594 Base-Backbone interact. energy: -1.331 local terms energy: -345.402311 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -74.106 flat angles C4'-P-C4' energy: -64.686 flat angles P-C4'-P energy: -53.352 tors. eta vs tors. theta energy: -94.887 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1026.112550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.112550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.249249 (E_RNA) where: Base-Base interactions energy: -673.218 where: short stacking energy: -297.698 Base-Backbone interact. energy: -1.272 local terms energy: -351.759492 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -67.697 flat angles P-C4'-P energy: -55.492 tors. eta vs tors. theta energy: -93.419 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -948.513337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.513337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.709522 (E_RNA) where: Base-Base interactions energy: -615.411 where: short stacking energy: -291.126 Base-Backbone interact. energy: 0.412 local terms energy: -333.711347 where: bonds (distance) C4'-P energy: -60.848 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -74.874 flat angles P-C4'-P energy: -50.410 tors. eta vs tors. theta energy: -85.507 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -796.414119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.414119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.513042 (E_RNA) where: Base-Base interactions energy: -508.560 where: short stacking energy: -230.412 Base-Backbone interact. energy: -1.240 local terms energy: -286.712559 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -62.035 flat angles P-C4'-P energy: -46.870 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -780.165522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.165522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.928111 (E_RNA) where: Base-Base interactions energy: -492.392 where: short stacking energy: -245.842 Base-Backbone interact. energy: 2.129 local terms energy: -290.665022 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -749.689742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.092310 (E_RNA) where: Base-Base interactions energy: -468.975 where: short stacking energy: -223.331 Base-Backbone interact. energy: -1.533 local terms energy: -279.584155 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -62.104 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -40.370 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -707.828163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.828163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.446662 (E_RNA) where: Base-Base interactions energy: -440.680 where: short stacking energy: -198.670 Base-Backbone interact. energy: 0.211 local terms energy: -267.977701 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -56.936 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -54.676 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -650.019045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.019045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.810767 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -203.495 Base-Backbone interact. energy: -0.838 local terms energy: -227.397661 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -49.011 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -590.366422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479633 (E_RNA) where: Base-Base interactions energy: -358.927 where: short stacking energy: -153.895 Base-Backbone interact. energy: -1.750 local terms energy: -230.803276 where: bonds (distance) C4'-P energy: -61.740 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -21.578 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -556.320263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.320263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803982 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -148.809 Base-Backbone interact. energy: -1.001 local terms energy: -201.760345 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1005.567489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.567489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.980047 (E_RNA) where: Base-Base interactions energy: -647.347 where: short stacking energy: -303.089 Base-Backbone interact. energy: -0.902 local terms energy: -357.731137 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -67.577 flat angles C4'-P-C4' energy: -79.973 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -94.887 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1008.763398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.763398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.134848 (E_RNA) where: Base-Base interactions energy: -668.376 where: short stacking energy: -291.141 Base-Backbone interact. energy: -0.748 local terms energy: -340.011141 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -69.132 flat angles C4'-P-C4' energy: -69.793 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -93.217 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -956.001711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.001711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.218122 (E_RNA) where: Base-Base interactions energy: -635.950 where: short stacking energy: -314.606 Base-Backbone interact. energy: -1.194 local terms energy: -319.074325 where: bonds (distance) C4'-P energy: -60.328 bonds (distance) P-C4' energy: -59.120 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -88.393 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -795.443645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.443645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.610960 (E_RNA) where: Base-Base interactions energy: -505.713 where: short stacking energy: -246.456 Base-Backbone interact. energy: 0.568 local terms energy: -290.465501 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -40.986 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -775.241695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.241695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.526184 (E_RNA) where: Base-Base interactions energy: -483.900 where: short stacking energy: -231.995 Base-Backbone interact. energy: 0.210 local terms energy: -291.836554 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -52.811 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -773.532999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.532999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.049773 (E_RNA) where: Base-Base interactions energy: -497.785 where: short stacking energy: -227.058 Base-Backbone interact. energy: -3.464 local terms energy: -274.801637 where: bonds (distance) C4'-P energy: -52.465 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -37.266 tors. eta vs tors. theta energy: -58.532 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -724.302345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.302345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.588602 (E_RNA) where: Base-Base interactions energy: -457.041 where: short stacking energy: -225.264 Base-Backbone interact. energy: 1.313 local terms energy: -268.860942 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -63.105 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -656.850711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.850711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.563343 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -195.960 Base-Backbone interact. energy: 0.244 local terms energy: -245.567981 where: bonds (distance) C4'-P energy: -58.605 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -39.483 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: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -609.232868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.232868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.437188 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -168.408 Base-Backbone interact. energy: 1.775 local terms energy: -236.384396 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -62.092 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -580.521774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.780850 (E_RNA) where: Base-Base interactions energy: -354.797 where: short stacking energy: -153.366 Base-Backbone interact. energy: 1.327 local terms energy: -228.310956 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -60.346 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.004 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1030.702935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.702935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.730377 (E_RNA) where: Base-Base interactions energy: -675.244 where: short stacking energy: -322.883 Base-Backbone interact. energy: -1.286 local terms energy: -354.200368 where: bonds (distance) C4'-P energy: -65.936 bonds (distance) P-C4' energy: -62.489 flat angles C4'-P-C4' energy: -76.254 flat angles P-C4'-P energy: -50.558 tors. eta vs tors. theta energy: -98.964 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1003.510084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.510084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.673296 (E_RNA) where: Base-Base interactions energy: -651.650 where: short stacking energy: -291.707 Base-Backbone interact. energy: -1.180 local terms energy: -350.842493 where: bonds (distance) C4'-P energy: -62.992 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -95.726 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -969.480563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.480563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.486538 (E_RNA) where: Base-Base interactions energy: -656.070 where: short stacking energy: -307.438 Base-Backbone interact. energy: 0.618 local terms energy: -314.034303 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -94.011 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -793.498699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.498699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.933167 (E_RNA) where: Base-Base interactions energy: -490.502 where: short stacking energy: -242.998 Base-Backbone interact. energy: -0.373 local terms energy: -303.058447 where: bonds (distance) C4'-P energy: -56.156 bonds (distance) P-C4' energy: -66.575 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -49.747 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -797.608860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.034495 (E_RNA) where: Base-Base interactions energy: -512.601 where: short stacking energy: -270.969 Base-Backbone interact. energy: -0.824 local terms energy: -284.609502 where: bonds (distance) C4'-P energy: -55.400 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -758.199586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.199586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.764693 (E_RNA) where: Base-Base interactions energy: -483.327 where: short stacking energy: -235.102 Base-Backbone interact. energy: -1.023 local terms energy: -274.414743 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -64.657 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -685.388626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.388626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.685823 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -212.210 Base-Backbone interact. energy: -1.587 local terms energy: -247.840287 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -58.116 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -676.085127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.085127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.764237 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -199.403 Base-Backbone interact. energy: -1.931 local terms energy: -247.957457 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -590.999481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.999481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.322555 (E_RNA) where: Base-Base interactions energy: -370.459 where: short stacking energy: -178.436 Base-Backbone interact. energy: -0.298 local terms energy: -220.565051 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -584.465803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.465803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041350 (E_RNA) where: Base-Base interactions energy: -367.712 where: short stacking energy: -167.141 Base-Backbone interact. energy: -1.264 local terms energy: -216.065818 where: bonds (distance) C4'-P energy: -52.452 bonds (distance) P-C4' energy: -58.890 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -26.854 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1015.764531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.764531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.190557 (E_RNA) where: Base-Base interactions energy: -671.710 where: short stacking energy: -310.359 Base-Backbone interact. energy: -1.247 local terms energy: -343.234078 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -74.294 flat angles C4'-P-C4' energy: -73.777 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -94.016 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -986.710209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.710209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.785440 (E_RNA) where: Base-Base interactions energy: -667.001 where: short stacking energy: -295.732 Base-Backbone interact. energy: -0.694 local terms energy: -319.089900 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -951.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.030261 (E_RNA) where: Base-Base interactions energy: -613.070 where: short stacking energy: -297.235 Base-Backbone interact. energy: -1.819 local terms energy: -337.141935 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -57.281 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -92.698 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -750.688624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.688624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.926639 (E_RNA) where: Base-Base interactions energy: -482.894 where: short stacking energy: -218.397 Base-Backbone interact. energy: 0.609 local terms energy: -268.641956 where: bonds (distance) C4'-P energy: -62.530 bonds (distance) P-C4' energy: -67.382 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -54.838 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -763.282442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.282442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.610623 (E_RNA) where: Base-Base interactions energy: -472.661 where: short stacking energy: -219.096 Base-Backbone interact. energy: -1.469 local terms energy: -289.480828 where: bonds (distance) C4'-P energy: -57.646 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -46.319 tors. eta vs tors. theta energy: -56.161 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -771.628463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.628463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.106870 (E_RNA) where: Base-Base interactions energy: -498.743 where: short stacking energy: -232.915 Base-Backbone interact. energy: 3.695 local terms energy: -277.058754 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -59.201 flat angles C4'-P-C4' energy: -56.677 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -69.470 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -709.220257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.220257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.459059 (E_RNA) where: Base-Base interactions energy: -452.274 where: short stacking energy: -222.757 Base-Backbone interact. energy: 0.135 local terms energy: -257.319317 where: bonds (distance) C4'-P energy: -59.228 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -58.374 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -638.037566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.037566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.450313 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -166.202 Base-Backbone interact. energy: -3.232 local terms energy: -247.227050 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -570.646653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911001 (E_RNA) where: Base-Base interactions energy: -351.723 where: short stacking energy: -164.560 Base-Backbone interact. energy: 2.647 local terms energy: -222.835215 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -31.884 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: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -595.055864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.573532 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -150.276 Base-Backbone interact. energy: 0.444 local terms energy: -220.135460 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1011.637722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.637722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.122631 (E_RNA) where: Base-Base interactions energy: -653.040 where: short stacking energy: -304.414 Base-Backbone interact. energy: -0.363 local terms energy: -358.718910 where: bonds (distance) C4'-P energy: -75.730 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -72.336 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -99.676 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: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -996.532272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.532272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.835247 (E_RNA) where: Base-Base interactions energy: -665.064 where: short stacking energy: -305.294 Base-Backbone interact. energy: -3.045 local terms energy: -328.726213 where: bonds (distance) C4'-P energy: -66.665 bonds (distance) P-C4' energy: -57.690 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -45.214 tors. eta vs tors. theta energy: -87.931 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -948.773290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.773290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.303367 (E_RNA) where: Base-Base interactions energy: -617.773 where: short stacking energy: -291.657 Base-Backbone interact. energy: 1.090 local terms energy: -332.620613 where: bonds (distance) C4'-P energy: -58.479 bonds (distance) P-C4' energy: -65.769 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -98.157 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -771.764610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.764610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.011857 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -218.663 Base-Backbone interact. energy: -1.380 local terms energy: -287.624528 where: bonds (distance) C4'-P energy: -64.554 bonds (distance) P-C4' energy: -64.725 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -50.668 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -793.380656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.380656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.753236 (E_RNA) where: Base-Base interactions energy: -518.067 where: short stacking energy: -242.861 Base-Backbone interact. energy: -0.405 local terms energy: -275.281433 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -61.881 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -746.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.032572 (E_RNA) where: Base-Base interactions energy: -459.014 where: short stacking energy: -210.327 Base-Backbone interact. energy: -0.342 local terms energy: -287.676548 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -43.213 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -697.789241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.789241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.108211 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -220.683 Base-Backbone interact. energy: -0.441 local terms energy: -247.424709 where: bonds (distance) C4'-P energy: -52.735 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -58.794 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -52.012 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -650.757374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.757374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.480447 (E_RNA) where: Base-Base interactions energy: -391.635 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.357 local terms energy: -259.487981 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -617.030527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.030527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.680675 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -174.106 Base-Backbone interact. energy: 1.508 local terms energy: -223.886286 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -60.333 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -35.703 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: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -510.646808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.646808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526753 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -150.843 Base-Backbone interact. energy: 7.305 local terms energy: -216.861697 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -56.306 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 6.880 (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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1020.169746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.169746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.498165 (E_RNA) where: Base-Base interactions energy: -675.795 where: short stacking energy: -315.926 Base-Backbone interact. energy: -1.654 local terms energy: -343.049234 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -69.588 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -47.511 tors. eta vs tors. theta energy: -93.558 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1002.773651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.773651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.251460 (E_RNA) where: Base-Base interactions energy: -672.908 where: short stacking energy: -304.484 Base-Backbone interact. energy: 1.334 local terms energy: -331.677421 where: bonds (distance) C4'-P energy: -62.170 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -66.041 flat angles P-C4'-P energy: -49.862 tors. eta vs tors. theta energy: -92.297 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: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -950.255817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.255817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.586313 (E_RNA) where: Base-Base interactions energy: -625.283 where: short stacking energy: -294.708 Base-Backbone interact. energy: 0.217 local terms energy: -325.520028 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -69.958 flat angles P-C4'-P energy: -46.892 tors. eta vs tors. theta energy: -91.294 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -807.507648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.507648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.101609 (E_RNA) where: Base-Base interactions energy: -504.618 where: short stacking energy: -240.916 Base-Backbone interact. energy: 1.467 local terms energy: -304.949655 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -67.212 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -749.896306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.896306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.277015 (E_RNA) where: Base-Base interactions energy: -449.858 where: short stacking energy: -224.808 Base-Backbone interact. energy: -0.981 local terms energy: -299.438002 where: bonds (distance) C4'-P energy: -59.308 bonds (distance) P-C4' energy: -66.728 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -725.523742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.523742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.280925 (E_RNA) where: Base-Base interactions energy: -465.037 where: short stacking energy: -234.550 Base-Backbone interact. energy: -0.925 local terms energy: -260.318729 where: bonds (distance) C4'-P energy: -54.918 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -680.069018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.069018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.499823 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -196.679 Base-Backbone interact. energy: 0.140 local terms energy: -253.438591 where: bonds (distance) C4'-P energy: -57.556 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -64.420 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.188 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -625.739207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.739207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.597532 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -179.435 Base-Backbone interact. energy: 1.902 local terms energy: -230.085685 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -37.503 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: 381 Temperature: 1.300000 Total energy: -583.061555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541523 (E_RNA) where: Base-Base interactions energy: -364.217 where: short stacking energy: -160.874 Base-Backbone interact. energy: 0.637 local terms energy: -219.961859 where: bonds (distance) C4'-P energy: -60.215 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -516.742225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.203575 (E_RNA) where: Base-Base interactions energy: -319.993 where: short stacking energy: -151.818 Base-Backbone interact. energy: 1.485 local terms energy: -201.695450 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -59.862 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1012.400892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.400892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.262894 (E_RNA) where: Base-Base interactions energy: -663.550 where: short stacking energy: -314.311 Base-Backbone interact. energy: 0.466 local terms energy: -350.179619 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -60.721 flat angles C4'-P-C4' energy: -73.082 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -104.045 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -983.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.215539 (E_RNA) where: Base-Base interactions energy: -671.138 where: short stacking energy: -261.206 Base-Backbone interact. energy: -0.389 local terms energy: -312.688221 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -85.170 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -934.964415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.964415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.523778 (E_RNA) where: Base-Base interactions energy: -613.817 where: short stacking energy: -277.164 Base-Backbone interact. energy: -0.700 local terms energy: -321.007094 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -70.917 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -53.180 tors. eta vs tors. theta energy: -78.326 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -797.747374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.747374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.466887 (E_RNA) where: Base-Base interactions energy: -493.905 where: short stacking energy: -222.180 Base-Backbone interact. energy: 0.178 local terms energy: -304.739320 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -67.324 flat angles C4'-P-C4' energy: -70.982 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -61.871 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: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -795.082260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.082260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.587026 (E_RNA) where: Base-Base interactions energy: -500.706 where: short stacking energy: -226.380 Base-Backbone interact. energy: -1.090 local terms energy: -293.790870 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -73.822 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -71.462 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -749.716066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.716066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.143031 (E_RNA) where: Base-Base interactions energy: -460.588 where: short stacking energy: -218.038 Base-Backbone interact. energy: 0.005 local terms energy: -289.560402 where: bonds (distance) C4'-P energy: -63.407 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -67.837 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -704.890416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.890416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.192483 (E_RNA) where: Base-Base interactions energy: -447.375 where: short stacking energy: -204.832 Base-Backbone interact. energy: -0.646 local terms energy: -257.172071 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -57.163 flat angles C4'-P-C4' energy: -61.490 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -673.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.374051 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -192.308 Base-Backbone interact. energy: -2.040 local terms energy: -248.021883 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -628.261544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.261544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.034436 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -179.767 Base-Backbone interact. energy: 0.303 local terms energy: -229.353284 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -538.671614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.671614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.686021 (E_RNA) where: Base-Base interactions energy: -347.928 where: short stacking energy: -161.794 Base-Backbone interact. energy: 1.102 local terms energy: -192.860100 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -23.424 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1007.953188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.953188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.516675 (E_RNA) where: Base-Base interactions energy: -665.594 where: short stacking energy: -321.908 Base-Backbone interact. energy: -1.508 local terms energy: -342.415069 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -64.330 flat angles C4'-P-C4' energy: -78.944 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -91.447 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -988.537426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.537426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.912542 (E_RNA) where: Base-Base interactions energy: -667.871 where: short stacking energy: -279.949 Base-Backbone interact. energy: -0.434 local terms energy: -320.607625 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -57.131 flat angles C4'-P-C4' energy: -73.312 flat angles P-C4'-P energy: -47.300 tors. eta vs tors. theta energy: -85.441 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -944.806905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.806905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.246435 (E_RNA) where: Base-Base interactions energy: -631.096 where: short stacking energy: -282.088 Base-Backbone interact. energy: -0.409 local terms energy: -313.742086 where: bonds (distance) C4'-P energy: -60.577 bonds (distance) P-C4' energy: -64.209 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -803.541968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.541968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.929096 (E_RNA) where: Base-Base interactions energy: -516.570 where: short stacking energy: -233.065 Base-Backbone interact. energy: -0.450 local terms energy: -286.909703 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -57.364 flat angles C4'-P-C4' energy: -68.118 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -66.103 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -773.939444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.939444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.038561 (E_RNA) where: Base-Base interactions energy: -496.022 where: short stacking energy: -229.406 Base-Backbone interact. energy: -1.571 local terms energy: -276.445571 where: bonds (distance) C4'-P energy: -52.669 bonds (distance) P-C4' energy: -68.568 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -714.996038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.996038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.418808 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -227.941 Base-Backbone interact. energy: 0.799 local terms energy: -283.486267 where: bonds (distance) C4'-P energy: -62.299 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -63.263 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -744.022254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.022254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.886049 (E_RNA) where: Base-Base interactions energy: -475.203 where: short stacking energy: -231.983 Base-Backbone interact. energy: -0.240 local terms energy: -269.443492 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -63.054 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -73.791 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -648.979583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.979583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.107368 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -194.919 Base-Backbone interact. energy: 2.979 local terms energy: -238.622066 where: bonds (distance) C4'-P energy: -56.140 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -588.222429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420129 (E_RNA) where: Base-Base interactions energy: -370.197 where: short stacking energy: -165.763 Base-Backbone interact. energy: 3.219 local terms energy: -221.441528 where: bonds (distance) C4'-P energy: -54.969 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -567.287131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744267 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -160.892 Base-Backbone interact. energy: 1.547 local terms energy: -218.076548 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -57.361 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1006.833164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.833164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.518420 (E_RNA) where: Base-Base interactions energy: -675.849 where: short stacking energy: -317.649 Base-Backbone interact. energy: 0.138 local terms energy: -331.807976 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -80.444 flat angles P-C4'-P energy: -42.669 tors. eta vs tors. theta energy: -91.441 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: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1011.531549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.531549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.402462 (E_RNA) where: Base-Base interactions energy: -684.645 where: short stacking energy: -323.716 Base-Backbone interact. energy: -1.584 local terms energy: -326.174077 where: bonds (distance) C4'-P energy: -65.596 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -96.870 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -941.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.215080 (E_RNA) where: Base-Base interactions energy: -628.881 where: short stacking energy: -304.459 Base-Backbone interact. energy: -0.251 local terms energy: -313.082774 where: bonds (distance) C4'-P energy: -68.227 bonds (distance) P-C4' energy: -61.040 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -86.208 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -833.026341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.026341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.532714 (E_RNA) where: Base-Base interactions energy: -546.881 where: short stacking energy: -240.647 Base-Backbone interact. energy: -1.810 local terms energy: -284.842194 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -60.238 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -777.698995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.698995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.068086 (E_RNA) where: Base-Base interactions energy: -509.193 where: short stacking energy: -238.823 Base-Backbone interact. energy: -1.944 local terms energy: -266.931385 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -57.291 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: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -740.174196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.174196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.653164 (E_RNA) where: Base-Base interactions energy: -463.324 where: short stacking energy: -244.009 Base-Backbone interact. energy: 2.170 local terms energy: -279.498956 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -725.908286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.908286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.093852 (E_RNA) where: Base-Base interactions energy: -477.787 where: short stacking energy: -218.386 Base-Backbone interact. energy: 0.918 local terms energy: -249.224660 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -56.763 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -613.625449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.625449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.224009 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -170.092 Base-Backbone interact. energy: -2.218 local terms energy: -239.170491 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -61.600 flat angles C4'-P-C4' energy: -55.036 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -40.144 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -581.322252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511513 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -168.576 Base-Backbone interact. energy: -1.671 local terms energy: -215.346391 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -571.437648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.437648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.048413 (E_RNA) where: Base-Base interactions energy: -350.429 where: short stacking energy: -170.242 Base-Backbone interact. energy: 0.512 local terms energy: -222.130770 where: bonds (distance) C4'-P energy: -47.567 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -53.927 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -43.840 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: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1001.100373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.100373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.458792 (E_RNA) where: Base-Base interactions energy: -667.683 where: short stacking energy: -319.688 Base-Backbone interact. energy: -0.791 local terms energy: -333.984554 where: bonds (distance) C4'-P energy: -69.427 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -72.323 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -98.328 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1023.584809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.584809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.733100 (E_RNA) where: Base-Base interactions energy: -694.414 where: short stacking energy: -316.985 Base-Backbone interact. energy: 0.203 local terms energy: -329.522316 where: bonds (distance) C4'-P energy: -62.334 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -66.478 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -95.686 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -949.253021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.253021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.433714 (E_RNA) where: Base-Base interactions energy: -628.925 where: short stacking energy: -288.265 Base-Backbone interact. energy: -0.598 local terms energy: -319.910524 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -67.784 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -85.734 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -806.769512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.769512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.096070 (E_RNA) where: Base-Base interactions energy: -511.754 where: short stacking energy: -233.411 Base-Backbone interact. energy: 0.272 local terms energy: -295.614614 where: bonds (distance) C4'-P energy: -60.406 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -67.629 flat angles P-C4'-P energy: -41.489 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -749.522320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.522320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.513688 (E_RNA) where: Base-Base interactions energy: -483.791 where: short stacking energy: -215.323 Base-Backbone interact. energy: -1.263 local terms energy: -265.459673 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -57.512 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -697.759681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.759681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.006256 (E_RNA) where: Base-Base interactions energy: -430.956 where: short stacking energy: -194.299 Base-Backbone interact. energy: -1.991 local terms energy: -266.059061 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -49.695 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -698.118711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.118711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.753978 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -210.166 Base-Backbone interact. energy: 0.800 local terms energy: -260.357229 where: bonds (distance) C4'-P energy: -54.546 bonds (distance) P-C4' energy: -61.443 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -598.829910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699066 (E_RNA) where: Base-Base interactions energy: -366.372 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.749 local terms energy: -233.578368 where: bonds (distance) C4'-P energy: -60.805 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -29.893 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -636.270610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.270610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.716402 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -182.721 Base-Backbone interact. energy: 7.457 local terms energy: -261.749369 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -62.432 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -550.418099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.418099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650733 (E_RNA) where: Base-Base interactions energy: -336.767 where: short stacking energy: -149.157 Base-Backbone interact. energy: 0.464 local terms energy: -214.347140 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1001.635633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.635633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.800316 (E_RNA) where: Base-Base interactions energy: -679.356 where: short stacking energy: -299.339 Base-Backbone interact. energy: -1.436 local terms energy: -321.008073 where: bonds (distance) C4'-P energy: -59.092 bonds (distance) P-C4' energy: -66.043 flat angles C4'-P-C4' energy: -70.616 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -81.005 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -973.251594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.251594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.911629 (E_RNA) where: Base-Base interactions energy: -658.590 where: short stacking energy: -322.122 Base-Backbone interact. energy: 4.015 local terms energy: -319.336478 where: bonds (distance) C4'-P energy: -59.011 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -92.517 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -956.895873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.895873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.312265 (E_RNA) where: Base-Base interactions energy: -631.418 where: short stacking energy: -294.900 Base-Backbone interact. energy: 0.115 local terms energy: -326.009286 where: bonds (distance) C4'-P energy: -67.665 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -62.627 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -89.298 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -822.162011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.162011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.679905 (E_RNA) where: Base-Base interactions energy: -533.686 where: short stacking energy: -244.623 Base-Backbone interact. energy: 0.752 local terms energy: -289.745314 where: bonds (distance) C4'-P energy: -49.119 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -769.493111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.493111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.933740 (E_RNA) where: Base-Base interactions energy: -490.264 where: short stacking energy: -233.687 Base-Backbone interact. energy: -1.502 local terms energy: -278.167322 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -64.897 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -710.188937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.188937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.292196 (E_RNA) where: Base-Base interactions energy: -462.730 where: short stacking energy: -213.540 Base-Backbone interact. energy: -0.367 local terms energy: -247.194888 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -56.131 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -46.872 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -678.231414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.633626 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -201.558 Base-Backbone interact. energy: -0.807 local terms energy: -254.203826 where: bonds (distance) C4'-P energy: -56.694 bonds (distance) P-C4' energy: -55.983 flat angles C4'-P-C4' energy: -56.900 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -609.084983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.084983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661246 (E_RNA) where: Base-Base interactions energy: -374.158 where: short stacking energy: -179.470 Base-Backbone interact. energy: -0.118 local terms energy: -235.385597 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -587.307975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.307975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818349 (E_RNA) where: Base-Base interactions energy: -364.007 where: short stacking energy: -158.900 Base-Backbone interact. energy: -1.576 local terms energy: -222.235414 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -534.686806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.686806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903336 (E_RNA) where: Base-Base interactions energy: -327.085 where: short stacking energy: -139.449 Base-Backbone interact. energy: 1.929 local terms energy: -209.747673 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1022.627689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.627689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.235309 (E_RNA) where: Base-Base interactions energy: -703.992 where: short stacking energy: -307.765 Base-Backbone interact. energy: -0.297 local terms energy: -318.945638 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -62.449 flat angles C4'-P-C4' energy: -70.827 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -83.042 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -985.295272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.295272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.797350 (E_RNA) where: Base-Base interactions energy: -652.628 where: short stacking energy: -300.125 Base-Backbone interact. energy: -1.259 local terms energy: -331.909940 where: bonds (distance) C4'-P energy: -72.660 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -61.183 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -97.312 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -977.971502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.971502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.226577 (E_RNA) where: Base-Base interactions energy: -635.372 where: short stacking energy: -297.981 Base-Backbone interact. energy: -0.336 local terms energy: -342.517975 where: bonds (distance) C4'-P energy: -67.325 bonds (distance) P-C4' energy: -60.265 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -98.866 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -866.034497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.034497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.838743 (E_RNA) where: Base-Base interactions energy: -556.911 where: short stacking energy: -269.878 Base-Backbone interact. energy: -2.258 local terms energy: -307.669777 where: bonds (distance) C4'-P energy: -64.633 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -74.006 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -782.331904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.331904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.987539 (E_RNA) where: Base-Base interactions energy: -509.489 where: short stacking energy: -225.033 Base-Backbone interact. energy: -1.619 local terms energy: -271.879568 where: bonds (distance) C4'-P energy: -54.565 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -719.879395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.879395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.017244 (E_RNA) where: Base-Base interactions energy: -457.952 where: short stacking energy: -211.132 Base-Backbone interact. energy: 0.007 local terms energy: -262.072568 where: bonds (distance) C4'-P energy: -54.411 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -685.833370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.833370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.162223 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -199.869 Base-Backbone interact. energy: -1.124 local terms energy: -264.088670 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -647.591823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.591823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.514299 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.547 local terms energy: -224.402511 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -46.097 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -582.283001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930607 (E_RNA) where: Base-Base interactions energy: -359.378 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.350 local terms energy: -223.202704 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -58.496 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -25.926 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -574.739422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.739422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219874 (E_RNA) where: Base-Base interactions energy: -364.832 where: short stacking energy: -167.178 Base-Backbone interact. energy: -3.336 local terms energy: -207.051864 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1034.519797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.519797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.161203 (E_RNA) where: Base-Base interactions energy: -691.201 where: short stacking energy: -336.754 Base-Backbone interact. energy: -1.198 local terms energy: -342.762602 where: bonds (distance) C4'-P energy: -68.088 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -70.266 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -95.373 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -984.528588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.528588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.719737 (E_RNA) where: Base-Base interactions energy: -660.782 where: short stacking energy: -303.979 Base-Backbone interact. energy: 4.007 local terms energy: -327.944718 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -65.965 flat angles C4'-P-C4' energy: -69.609 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -87.795 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -948.979355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.979355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.295416 (E_RNA) where: Base-Base interactions energy: -619.823 where: short stacking energy: -305.081 Base-Backbone interact. energy: -0.566 local terms energy: -328.906779 where: bonds (distance) C4'-P energy: -57.037 bonds (distance) P-C4' energy: -52.421 flat angles C4'-P-C4' energy: -72.785 flat angles P-C4'-P energy: -54.503 tors. eta vs tors. theta energy: -92.161 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -865.237546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.237546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.792800 (E_RNA) where: Base-Base interactions energy: -555.374 where: short stacking energy: -271.050 Base-Backbone interact. energy: -0.123 local terms energy: -310.295591 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -41.098 tors. eta vs tors. theta energy: -79.022 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -796.956074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.956074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.269895 (E_RNA) where: Base-Base interactions energy: -534.898 where: short stacking energy: -250.439 Base-Backbone interact. energy: 0.972 local terms energy: -263.343504 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -60.593 flat angles P-C4'-P energy: -38.560 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -709.942940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.942940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.642282 (E_RNA) where: Base-Base interactions energy: -460.049 where: short stacking energy: -191.456 Base-Backbone interact. energy: -1.986 local terms energy: -248.606943 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -707.872357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.872357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.381171 (E_RNA) where: Base-Base interactions energy: -442.991 where: short stacking energy: -214.527 Base-Backbone interact. energy: -0.406 local terms energy: -264.983786 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -61.226 flat angles C4'-P-C4' energy: -62.369 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -56.637 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -688.918043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.918043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.346917 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -196.339 Base-Backbone interact. energy: -0.985 local terms energy: -241.556117 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -636.216714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.216714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.711469 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -200.362 Base-Backbone interact. energy: -0.034 local terms energy: -205.808870 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -63.268 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.378 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -590.055855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.055855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.368312 (E_RNA) where: Base-Base interactions energy: -361.620 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.292 local terms energy: -228.456989 where: bonds (distance) C4'-P energy: -44.789 bonds (distance) P-C4' energy: -51.465 flat angles C4'-P-C4' energy: -64.164 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1003.866570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.866570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.369907 (E_RNA) where: Base-Base interactions energy: -671.001 where: short stacking energy: -332.862 Base-Backbone interact. energy: -1.856 local terms energy: -331.513395 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -70.577 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -97.872 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -989.161596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.161596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.903372 (E_RNA) where: Base-Base interactions energy: -658.070 where: short stacking energy: -300.789 Base-Backbone interact. energy: 3.410 local terms energy: -335.243368 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -75.413 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -47.530 tors. eta vs tors. theta energy: -90.005 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -957.096008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.096008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.689652 (E_RNA) where: Base-Base interactions energy: -632.339 where: short stacking energy: -288.328 Base-Backbone interact. energy: -1.466 local terms energy: -323.884692 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -46.052 tors. eta vs tors. theta energy: -91.092 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -887.891409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.891409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.222929 (E_RNA) where: Base-Base interactions energy: -566.307 where: short stacking energy: -271.333 Base-Backbone interact. energy: -0.986 local terms energy: -320.929850 where: bonds (distance) C4'-P energy: -65.604 bonds (distance) P-C4' energy: -68.546 flat angles C4'-P-C4' energy: -73.091 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -807.139218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.139218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.754494 (E_RNA) where: Base-Base interactions energy: -525.371 where: short stacking energy: -261.154 Base-Backbone interact. energy: 0.370 local terms energy: -282.753674 where: bonds (distance) C4'-P energy: -60.761 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -51.447 flat angles P-C4'-P energy: -47.691 tors. eta vs tors. theta energy: -68.054 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -722.284058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.284058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.186508 (E_RNA) where: Base-Base interactions energy: -452.189 where: short stacking energy: -224.462 Base-Backbone interact. energy: 0.644 local terms energy: -271.640975 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -59.746 flat angles P-C4'-P energy: -42.884 tors. eta vs tors. theta energy: -62.733 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -698.801924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.801924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.001227 (E_RNA) where: Base-Base interactions energy: -463.780 where: short stacking energy: -185.730 Base-Backbone interact. energy: 1.723 local terms energy: -236.944743 where: bonds (distance) C4'-P energy: -61.497 bonds (distance) P-C4' energy: -60.443 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -674.606182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.606182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.318595 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -211.182 Base-Backbone interact. energy: 1.766 local terms energy: -242.638177 where: bonds (distance) C4'-P energy: -52.240 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -636.302520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.302520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.532820 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -184.814 Base-Backbone interact. energy: -0.466 local terms energy: -232.772338 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -558.030095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665399 (E_RNA) where: Base-Base interactions energy: -350.440 where: short stacking energy: -163.748 Base-Backbone interact. energy: -1.292 local terms energy: -206.933513 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -49.853 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -33.562 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1023.810158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.810158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.077694 (E_RNA) where: Base-Base interactions energy: -679.501 where: short stacking energy: -321.001 Base-Backbone interact. energy: -1.045 local terms energy: -343.531668 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -75.707 flat angles P-C4'-P energy: -55.486 tors. eta vs tors. theta energy: -87.922 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -979.164264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.164264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.277196 (E_RNA) where: Base-Base interactions energy: -639.329 where: short stacking energy: -295.651 Base-Backbone interact. energy: -1.012 local terms energy: -338.936270 where: bonds (distance) C4'-P energy: -66.891 bonds (distance) P-C4' energy: -66.037 flat angles C4'-P-C4' energy: -68.724 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -958.040730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.040730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.349982 (E_RNA) where: Base-Base interactions energy: -633.705 where: short stacking energy: -290.971 Base-Backbone interact. energy: -0.138 local terms energy: -324.506664 where: bonds (distance) C4'-P energy: -54.224 bonds (distance) P-C4' energy: -65.427 flat angles C4'-P-C4' energy: -70.042 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -95.084 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -860.031765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.031765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.178667 (E_RNA) where: Base-Base interactions energy: -561.751 where: short stacking energy: -264.791 Base-Backbone interact. energy: -1.048 local terms energy: -297.379967 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -59.105 flat angles P-C4'-P energy: -49.949 tors. eta vs tors. theta energy: -82.494 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -816.633032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.633032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.289489 (E_RNA) where: Base-Base interactions energy: -529.505 where: short stacking energy: -230.035 Base-Backbone interact. energy: 3.533 local terms energy: -291.316890 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -64.369 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -709.976741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.976741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.599770 (E_RNA) where: Base-Base interactions energy: -454.903 where: short stacking energy: -212.861 Base-Backbone interact. energy: -0.454 local terms energy: -255.242640 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -59.246 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -55.852 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -681.715565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.711865 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -202.341 Base-Backbone interact. energy: -1.818 local terms energy: -252.711019 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -70.963 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -667.947310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.947310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.779134 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -185.475 Base-Backbone interact. energy: -0.626 local terms energy: -252.382623 where: bonds (distance) C4'-P energy: -47.047 bonds (distance) P-C4' energy: -66.492 flat angles C4'-P-C4' energy: -62.711 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -36.492 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -605.513495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.642557 (E_RNA) where: Base-Base interactions energy: -386.509 where: short stacking energy: -172.591 Base-Backbone interact. energy: 3.780 local terms energy: -223.912795 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -56.666 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -37.692 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: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -598.684567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.684567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.861915 (E_RNA) where: Base-Base interactions energy: -378.285 where: short stacking energy: -181.679 Base-Backbone interact. energy: 1.814 local terms energy: -223.390638 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -41.662 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1013.064464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.064464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.467562 (E_RNA) where: Base-Base interactions energy: -680.678 where: short stacking energy: -299.211 Base-Backbone interact. energy: -1.932 local terms energy: -330.857879 where: bonds (distance) C4'-P energy: -60.042 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -44.459 tors. eta vs tors. theta energy: -92.311 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1011.869305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.869305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.151726 (E_RNA) where: Base-Base interactions energy: -675.177 where: short stacking energy: -324.709 Base-Backbone interact. energy: -1.788 local terms energy: -335.186890 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -68.662 flat angles C4'-P-C4' energy: -71.937 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -95.937 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -921.063825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.063825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.364441 (E_RNA) where: Base-Base interactions energy: -604.292 where: short stacking energy: -280.321 Base-Backbone interact. energy: 1.885 local terms energy: -318.957483 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -66.384 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -88.823 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -839.499419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.499419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.651655 (E_RNA) where: Base-Base interactions energy: -560.034 where: short stacking energy: -252.274 Base-Backbone interact. energy: -0.877 local terms energy: -278.740761 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -49.457 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -70.867 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -834.759936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.759936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.539261 (E_RNA) where: Base-Base interactions energy: -528.147 where: short stacking energy: -251.482 Base-Backbone interact. energy: -2.877 local terms energy: -304.514758 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -68.438 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -728.689977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.689977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.126265 (E_RNA) where: Base-Base interactions energy: -456.537 where: short stacking energy: -231.617 Base-Backbone interact. energy: 3.674 local terms energy: -276.263806 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -63.766 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -63.405 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -696.429019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.429019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.490567 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -207.794 Base-Backbone interact. energy: 0.002 local terms energy: -268.255532 where: bonds (distance) C4'-P energy: -53.932 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -684.932588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.932588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.327992 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -202.460 Base-Backbone interact. energy: -0.157 local terms energy: -254.551505 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -62.726 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -598.649039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059808 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -176.458 Base-Backbone interact. energy: -1.592 local terms energy: -214.105747 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -557.505840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.505840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449117 (E_RNA) where: Base-Base interactions energy: -340.618 where: short stacking energy: -148.528 Base-Backbone interact. energy: 1.687 local terms energy: -221.518461 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -62.320 flat angles C4'-P-C4' energy: -50.169 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1020.464855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.464855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.552744 (E_RNA) where: Base-Base interactions energy: -672.916 where: short stacking energy: -294.802 Base-Backbone interact. energy: -2.720 local terms energy: -344.916173 where: bonds (distance) C4'-P energy: -64.350 bonds (distance) P-C4' energy: -66.870 flat angles C4'-P-C4' energy: -71.718 flat angles P-C4'-P energy: -51.175 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1002.736613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.736613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.990455 (E_RNA) where: Base-Base interactions energy: -655.889 where: short stacking energy: -314.145 Base-Backbone interact. energy: -0.532 local terms energy: -347.569685 where: bonds (distance) C4'-P energy: -70.092 bonds (distance) P-C4' energy: -60.690 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -49.458 tors. eta vs tors. theta energy: -98.289 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -927.695353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.695353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.904742 (E_RNA) where: Base-Base interactions energy: -594.220 where: short stacking energy: -265.765 Base-Backbone interact. energy: 0.966 local terms energy: -334.650436 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -72.568 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -85.744 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -821.989501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.989501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.073717 (E_RNA) where: Base-Base interactions energy: -519.309 where: short stacking energy: -234.155 Base-Backbone interact. energy: -0.862 local terms energy: -301.902119 where: bonds (distance) C4'-P energy: -62.506 bonds (distance) P-C4' energy: -61.525 flat angles C4'-P-C4' energy: -67.952 flat angles P-C4'-P energy: -42.906 tors. eta vs tors. theta energy: -67.014 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -808.490023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.490023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.856636 (E_RNA) where: Base-Base interactions energy: -531.139 where: short stacking energy: -244.721 Base-Backbone interact. energy: 2.019 local terms energy: -279.736183 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -68.227 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -61.250 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -726.399412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.399412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.544332 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -220.504 Base-Backbone interact. energy: -0.345 local terms energy: -287.664926 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -52.465 tors. eta vs tors. theta energy: -57.379 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -653.632847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.632847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023868 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -176.106 Base-Backbone interact. energy: -1.103 local terms energy: -244.625115 where: bonds (distance) C4'-P energy: -53.762 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -64.323 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -648.719275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.719275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.159907 (E_RNA) where: Base-Base interactions energy: -435.222 where: short stacking energy: -205.020 Base-Backbone interact. energy: 0.143 local terms energy: -214.081368 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -587.902489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326583 (E_RNA) where: Base-Base interactions energy: -373.948 where: short stacking energy: -168.664 Base-Backbone interact. energy: 2.786 local terms energy: -217.164465 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -50.739 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -561.324923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.324923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.847121 (E_RNA) where: Base-Base interactions energy: -343.576 where: short stacking energy: -153.797 Base-Backbone interact. energy: 1.343 local terms energy: -219.614337 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -55.340 flat angles P-C4'-P energy: -38.532 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1030.405115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.405115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.610124 (E_RNA) where: Base-Base interactions energy: -680.372 where: short stacking energy: -313.322 Base-Backbone interact. energy: -2.157 local terms energy: -348.081612 where: bonds (distance) C4'-P energy: -61.910 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -77.738 flat angles P-C4'-P energy: -48.311 tors. eta vs tors. theta energy: -96.954 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1026.902078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.902078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.828418 (E_RNA) where: Base-Base interactions energy: -679.330 where: short stacking energy: -309.966 Base-Backbone interact. energy: -0.994 local terms energy: -347.504204 where: bonds (distance) C4'-P energy: -65.901 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -91.954 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -938.776334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.776334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.829583 (E_RNA) where: Base-Base interactions energy: -619.090 where: short stacking energy: -293.615 Base-Backbone interact. energy: -0.969 local terms energy: -318.769810 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -829.326409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.326409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.600394 (E_RNA) where: Base-Base interactions energy: -533.883 where: short stacking energy: -251.168 Base-Backbone interact. energy: -0.643 local terms energy: -295.073875 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -45.706 tors. eta vs tors. theta energy: -70.849 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -795.080809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.080809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.466207 (E_RNA) where: Base-Base interactions energy: -510.450 where: short stacking energy: -248.195 Base-Backbone interact. energy: -0.487 local terms energy: -284.529544 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -75.729 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -747.003182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.003182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.464244 (E_RNA) where: Base-Base interactions energy: -467.080 where: short stacking energy: -215.065 Base-Backbone interact. energy: -0.657 local terms energy: -279.726780 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -70.838 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -672.016271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.016271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.370360 (E_RNA) where: Base-Base interactions energy: -418.000 where: short stacking energy: -207.249 Base-Backbone interact. energy: -1.386 local terms energy: -252.984336 where: bonds (distance) C4'-P energy: -61.781 bonds (distance) P-C4' energy: -54.832 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -671.538008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.538008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.089248 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -208.876 Base-Backbone interact. energy: 0.842 local terms energy: -246.604155 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -603.277600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992718 (E_RNA) where: Base-Base interactions energy: -375.087 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.970 local terms energy: -227.935407 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -57.054 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -579.920468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.920468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552162 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -171.729 Base-Backbone interact. energy: -1.018 local terms energy: -214.230765 where: bonds (distance) C4'-P energy: -49.967 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1059.191982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.191982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.575583 (E_RNA) where: Base-Base interactions energy: -710.330 where: short stacking energy: -327.057 Base-Backbone interact. energy: -0.402 local terms energy: -348.842814 where: bonds (distance) C4'-P energy: -68.550 bonds (distance) P-C4' energy: -70.915 flat angles C4'-P-C4' energy: -73.462 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -97.387 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1006.245205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.245205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.051690 (E_RNA) where: Base-Base interactions energy: -681.347 where: short stacking energy: -302.020 Base-Backbone interact. energy: -0.205 local terms energy: -325.499691 where: bonds (distance) C4'-P energy: -53.690 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -69.317 flat angles P-C4'-P energy: -47.765 tors. eta vs tors. theta energy: -94.979 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -918.991679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.991679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.134349 (E_RNA) where: Base-Base interactions energy: -613.284 where: short stacking energy: -282.076 Base-Backbone interact. energy: 3.108 local terms energy: -308.958010 where: bonds (distance) C4'-P energy: -50.493 bonds (distance) P-C4' energy: -67.948 flat angles C4'-P-C4' energy: -65.176 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -81.640 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -920.236772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.236772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.803195 (E_RNA) where: Base-Base interactions energy: -603.825 where: short stacking energy: -278.662 Base-Backbone interact. energy: 0.502 local terms energy: -317.479710 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -62.324 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -803.091768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.091768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.424497 (E_RNA) where: Base-Base interactions energy: -539.073 where: short stacking energy: -239.318 Base-Backbone interact. energy: -1.519 local terms energy: -262.832261 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -51.630 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -740.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.513710 (E_RNA) where: Base-Base interactions energy: -466.711 where: short stacking energy: -205.634 Base-Backbone interact. energy: 0.108 local terms energy: -273.910432 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -66.132 flat angles C4'-P-C4' energy: -71.581 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -671.163838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.163838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.746940 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -205.262 Base-Backbone interact. energy: -0.585 local terms energy: -249.597761 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -632.072435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.072435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.495240 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -180.981 Base-Backbone interact. energy: 1.359 local terms energy: -249.902615 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -70.769 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -625.659951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.659951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.081805 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -193.272 Base-Backbone interact. energy: -1.159 local terms energy: -239.209123 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -51.349 flat angles C4'-P-C4' energy: -62.777 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -557.804935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337996 (E_RNA) where: Base-Base interactions energy: -346.733 where: short stacking energy: -158.382 Base-Backbone interact. energy: -1.646 local terms energy: -209.958422 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1035.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.353759 (E_RNA) where: Base-Base interactions energy: -700.592 where: short stacking energy: -327.280 Base-Backbone interact. energy: 1.632 local terms energy: -337.394087 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -70.328 flat angles C4'-P-C4' energy: -72.901 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -98.689 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1012.186960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.186960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.333991 (E_RNA) where: Base-Base interactions energy: -682.869 where: short stacking energy: -295.100 Base-Backbone interact. energy: -1.562 local terms energy: -327.902047 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -68.163 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -97.995 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -931.787172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.787172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.307065 (E_RNA) where: Base-Base interactions energy: -611.581 where: short stacking energy: -289.290 Base-Backbone interact. energy: -1.692 local terms energy: -319.033734 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -66.716 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -87.925 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -873.211911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.211911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.514839 (E_RNA) where: Base-Base interactions energy: -557.505 where: short stacking energy: -269.105 Base-Backbone interact. energy: 3.212 local terms energy: -319.221744 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -72.646 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -50.559 tors. eta vs tors. theta energy: -79.539 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -841.260735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.260735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.462440 (E_RNA) where: Base-Base interactions energy: -552.492 where: short stacking energy: -256.453 Base-Backbone interact. energy: -1.495 local terms energy: -287.475421 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -70.840 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -713.209228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.209228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.812670 (E_RNA) where: Base-Base interactions energy: -433.821 where: short stacking energy: -217.674 Base-Backbone interact. energy: -0.889 local terms energy: -279.102615 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -65.053 flat angles P-C4'-P energy: -41.221 tors. eta vs tors. theta energy: -64.695 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -678.469084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.469084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.752736 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -192.218 Base-Backbone interact. energy: -1.246 local terms energy: -249.191834 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -615.260843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.260843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.092882 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -179.380 Base-Backbone interact. energy: -1.402 local terms energy: -237.885907 where: bonds (distance) C4'-P energy: -58.017 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -38.453 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -596.004560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876561 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -176.689 Base-Backbone interact. energy: -0.793 local terms energy: -225.767811 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -42.106 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: 395 Temperature: 1.350000 Total energy: -529.531820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.531820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.659284 (E_RNA) where: Base-Base interactions energy: -321.410 where: short stacking energy: -149.194 Base-Backbone interact. energy: 0.977 local terms energy: -210.226582 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -45.824 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -24.058 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1039.810199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.810199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.262717 (E_RNA) where: Base-Base interactions energy: -703.854 where: short stacking energy: -331.891 Base-Backbone interact. energy: -0.216 local terms energy: -336.193330 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -79.904 flat angles P-C4'-P energy: -44.423 tors. eta vs tors. theta energy: -97.597 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1017.991937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.991937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.415844 (E_RNA) where: Base-Base interactions energy: -665.740 where: short stacking energy: -318.173 Base-Backbone interact. energy: -1.516 local terms energy: -351.159610 where: bonds (distance) C4'-P energy: -67.659 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -51.913 tors. eta vs tors. theta energy: -100.396 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -949.449591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.449591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.834637 (E_RNA) where: Base-Base interactions energy: -623.099 where: short stacking energy: -290.528 Base-Backbone interact. energy: -0.672 local terms energy: -326.063661 where: bonds (distance) C4'-P energy: -49.337 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -46.918 tors. eta vs tors. theta energy: -93.519 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -852.741718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.741718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.034816 (E_RNA) where: Base-Base interactions energy: -563.607 where: short stacking energy: -257.105 Base-Backbone interact. energy: -0.715 local terms energy: -288.713251 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -65.108 flat angles C4'-P-C4' energy: -64.069 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -70.785 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -841.866052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.866052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.915847 (E_RNA) where: Base-Base interactions energy: -554.466 where: short stacking energy: -269.675 Base-Backbone interact. energy: -0.936 local terms energy: -286.513173 where: bonds (distance) C4'-P energy: -57.984 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -708.884151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.884151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.160503 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -204.892 Base-Backbone interact. energy: -1.871 local terms energy: -276.216997 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -700.958234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.958234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.224525 (E_RNA) where: Base-Base interactions energy: -431.722 where: short stacking energy: -193.430 Base-Backbone interact. energy: -1.655 local terms energy: -267.847700 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -58.870 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -583.343546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.343546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.784238 (E_RNA) where: Base-Base interactions energy: -363.752 where: short stacking energy: -172.143 Base-Backbone interact. energy: 3.277 local terms energy: -223.308712 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -620.540888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.540888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.887569 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -170.607 Base-Backbone interact. energy: -1.460 local terms energy: -235.824550 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -55.690 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -41.602 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -538.421896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.421896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716702 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -139.608 Base-Backbone interact. energy: 0.883 local terms energy: -210.988632 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -54.921 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -28.151 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1010.619600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.619600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.178971 (E_RNA) where: Base-Base interactions energy: -677.902 where: short stacking energy: -308.552 Base-Backbone interact. energy: 0.421 local terms energy: -333.697368 where: bonds (distance) C4'-P energy: -54.379 bonds (distance) P-C4' energy: -60.894 flat angles C4'-P-C4' energy: -75.019 flat angles P-C4'-P energy: -45.095 tors. eta vs tors. theta energy: -98.310 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -966.621126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.621126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.884271 (E_RNA) where: Base-Base interactions energy: -634.529 where: short stacking energy: -306.149 Base-Backbone interact. energy: -0.234 local terms energy: -332.121935 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -72.044 flat angles P-C4'-P energy: -38.871 tors. eta vs tors. theta energy: -97.265 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -974.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.574320 (E_RNA) where: Base-Base interactions energy: -631.697 where: short stacking energy: -298.343 Base-Backbone interact. energy: -0.039 local terms energy: -342.838244 where: bonds (distance) C4'-P energy: -54.237 bonds (distance) P-C4' energy: -66.045 flat angles C4'-P-C4' energy: -71.685 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -96.784 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -888.542554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.542554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.697960 (E_RNA) where: Base-Base interactions energy: -565.592 where: short stacking energy: -270.834 Base-Backbone interact. energy: -1.607 local terms energy: -321.499292 where: bonds (distance) C4'-P energy: -59.813 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -834.078967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.078967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.716221 (E_RNA) where: Base-Base interactions energy: -560.731 where: short stacking energy: -242.173 Base-Backbone interact. energy: -1.162 local terms energy: -272.822756 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -55.850 flat angles P-C4'-P energy: -45.822 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -719.863662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.863662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.010326 (E_RNA) where: Base-Base interactions energy: -471.476 where: short stacking energy: -226.793 Base-Backbone interact. energy: -2.822 local terms energy: -245.712890 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -55.058 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -664.560119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.560119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.775450 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -192.548 Base-Backbone interact. energy: -0.879 local terms energy: -242.535395 where: bonds (distance) C4'-P energy: -59.541 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -607.357166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901924 (E_RNA) where: Base-Base interactions energy: -368.843 where: short stacking energy: -169.905 Base-Backbone interact. energy: 0.224 local terms energy: -239.282317 where: bonds (distance) C4'-P energy: -52.996 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -552.599647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797871 (E_RNA) where: Base-Base interactions energy: -333.847 where: short stacking energy: -141.335 Base-Backbone interact. energy: 0.333 local terms energy: -219.284211 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -64.838 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -591.585341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.585341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282350 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -165.190 Base-Backbone interact. energy: 0.272 local terms energy: -192.322464 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -35.845 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1051.588047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.588047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.884169 (E_RNA) where: Base-Base interactions energy: -700.773 where: short stacking energy: -329.863 Base-Backbone interact. energy: -0.800 local terms energy: -350.311823 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -59.490 flat angles C4'-P-C4' energy: -77.977 flat angles P-C4'-P energy: -53.437 tors. eta vs tors. theta energy: -99.478 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1002.083246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.083246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.658599 (E_RNA) where: Base-Base interactions energy: -665.984 where: short stacking energy: -331.690 Base-Backbone interact. energy: -0.664 local terms energy: -336.009993 where: bonds (distance) C4'-P energy: -68.172 bonds (distance) P-C4' energy: -59.746 flat angles C4'-P-C4' energy: -71.743 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -98.059 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -972.218500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.218500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.502430 (E_RNA) where: Base-Base interactions energy: -627.157 where: short stacking energy: -291.049 Base-Backbone interact. energy: 0.050 local terms energy: -345.395955 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -75.596 flat angles P-C4'-P energy: -43.076 tors. eta vs tors. theta energy: -92.109 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -870.917897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.917897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.181708 (E_RNA) where: Base-Base interactions energy: -571.509 where: short stacking energy: -259.132 Base-Backbone interact. energy: 1.175 local terms energy: -300.847674 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -68.874 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -72.030 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -821.769434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.769434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.241889 (E_RNA) where: Base-Base interactions energy: -529.887 where: short stacking energy: -240.838 Base-Backbone interact. energy: -1.451 local terms energy: -290.904040 where: bonds (distance) C4'-P energy: -66.199 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -64.711 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -727.517146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.517146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.944552 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -217.523 Base-Backbone interact. energy: -0.590 local terms energy: -283.735417 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -66.188 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -675.977752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.977752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.487683 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -199.161 Base-Backbone interact. energy: -1.032 local terms energy: -244.240061 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -62.821 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -639.292055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.292055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.568991 (E_RNA) where: Base-Base interactions energy: -398.074 where: short stacking energy: -177.819 Base-Backbone interact. energy: 0.642 local terms energy: -242.136780 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -54.971 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -586.542025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227966 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -170.051 Base-Backbone interact. energy: -1.410 local terms energy: -214.808405 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -51.141 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -35.162 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -590.006975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.006975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234916 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -176.401 Base-Backbone interact. energy: -1.365 local terms energy: -207.632564 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1057.715975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.715975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.922969 (E_RNA) where: Base-Base interactions energy: -706.429 where: short stacking energy: -326.077 Base-Backbone interact. energy: -0.956 local terms energy: -350.537583 where: bonds (distance) C4'-P energy: -59.368 bonds (distance) P-C4' energy: -63.515 flat angles C4'-P-C4' energy: -76.536 flat angles P-C4'-P energy: -51.751 tors. eta vs tors. theta energy: -99.368 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -986.596708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.596708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.984098 (E_RNA) where: Base-Base interactions energy: -656.539 where: short stacking energy: -318.089 Base-Backbone interact. energy: -0.576 local terms energy: -329.868526 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -66.165 flat angles C4'-P-C4' energy: -75.503 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -946.050555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.050555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.135839 (E_RNA) where: Base-Base interactions energy: -624.764 where: short stacking energy: -287.600 Base-Backbone interact. energy: -0.306 local terms energy: -321.066472 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -67.499 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -86.124 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -896.418144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.418144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.479615 (E_RNA) where: Base-Base interactions energy: -584.425 where: short stacking energy: -276.773 Base-Backbone interact. energy: -1.334 local terms energy: -310.719844 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -79.252 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -816.567355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.567355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.823964 (E_RNA) where: Base-Base interactions energy: -543.880 where: short stacking energy: -245.150 Base-Backbone interact. energy: 1.761 local terms energy: -274.704893 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -48.609 flat angles C4'-P-C4' energy: -65.039 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -65.639 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -698.815834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.815834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.441410 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -207.117 Base-Backbone interact. energy: -1.606 local terms energy: -254.773443 where: bonds (distance) C4'-P energy: -47.923 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -50.023 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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -715.800529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.800529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.939244 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -213.961 Base-Backbone interact. energy: -0.751 local terms energy: -268.743754 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -58.497 flat angles P-C4'-P energy: -45.642 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -616.774522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.774522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.455318 (E_RNA) where: Base-Base interactions energy: -401.958 where: short stacking energy: -168.771 Base-Backbone interact. energy: -1.104 local terms energy: -214.393139 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -58.911 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -591.855646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.988509 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -175.527 Base-Backbone interact. energy: -0.906 local terms energy: -209.962134 where: bonds (distance) C4'-P energy: -62.427 bonds (distance) P-C4' energy: -37.600 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -548.542255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.542255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890213 (E_RNA) where: Base-Base interactions energy: -357.064 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.326 local terms energy: -192.500553 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -61.765 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1041.111089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.111089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.506655 (E_RNA) where: Base-Base interactions energy: -693.322 where: short stacking energy: -317.077 Base-Backbone interact. energy: -1.221 local terms energy: -346.963548 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -62.403 flat angles C4'-P-C4' energy: -79.203 flat angles P-C4'-P energy: -53.545 tors. eta vs tors. theta energy: -96.238 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -956.313540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.313540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.833433 (E_RNA) where: Base-Base interactions energy: -621.326 where: short stacking energy: -295.245 Base-Backbone interact. energy: -0.128 local terms energy: -335.379330 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -76.024 flat angles P-C4'-P energy: -50.454 tors. eta vs tors. theta energy: -89.071 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -946.554324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.554324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.985595 (E_RNA) where: Base-Base interactions energy: -630.061 where: short stacking energy: -301.197 Base-Backbone interact. energy: -1.134 local terms energy: -315.789795 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -73.680 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -89.771 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -870.132282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.132282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.806116 (E_RNA) where: Base-Base interactions energy: -564.119 where: short stacking energy: -261.868 Base-Backbone interact. energy: -0.955 local terms energy: -305.732083 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -70.774 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -73.494 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -756.759081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.759081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.225537 (E_RNA) where: Base-Base interactions energy: -489.941 where: short stacking energy: -244.578 Base-Backbone interact. energy: -1.165 local terms energy: -266.120205 where: bonds (distance) C4'-P energy: -58.840 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -669.065564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.065564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.379267 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -194.352 Base-Backbone interact. energy: 1.198 local terms energy: -283.485398 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -61.499 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -56.975 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -632.299039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.299039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.186457 (E_RNA) where: Base-Base interactions energy: -380.288 where: short stacking energy: -178.180 Base-Backbone interact. energy: -0.696 local terms energy: -252.202114 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -35.574 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: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -634.752262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.752262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.940526 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -151.248 Base-Backbone interact. energy: -2.498 local terms energy: -242.863190 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -588.959563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.959563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476109 (E_RNA) where: Base-Base interactions energy: -371.487 where: short stacking energy: -175.687 Base-Backbone interact. energy: 1.695 local terms energy: -219.683224 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -57.019 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -540.496650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.496650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126540 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -154.512 Base-Backbone interact. energy: 2.497 local terms energy: -183.156349 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -20.080 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1034.720764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.720764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.981880 (E_RNA) where: Base-Base interactions energy: -706.418 where: short stacking energy: -304.123 Base-Backbone interact. energy: -2.233 local terms energy: -326.330624 where: bonds (distance) C4'-P energy: -61.099 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -71.358 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -92.089 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -984.986852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.986852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.430532 (E_RNA) where: Base-Base interactions energy: -656.756 where: short stacking energy: -301.534 Base-Backbone interact. energy: 0.044 local terms energy: -328.718641 where: bonds (distance) C4'-P energy: -62.278 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -48.708 tors. eta vs tors. theta energy: -88.663 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -952.936729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.936729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.162325 (E_RNA) where: Base-Base interactions energy: -639.827 where: short stacking energy: -303.860 Base-Backbone interact. energy: 1.456 local terms energy: -314.791493 where: bonds (distance) C4'-P energy: -62.766 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -53.931 tors. eta vs tors. theta energy: -84.009 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -866.577695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.577695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.196350 (E_RNA) where: Base-Base interactions energy: -562.838 where: short stacking energy: -270.034 Base-Backbone interact. energy: -0.421 local terms energy: -303.937263 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -59.696 flat angles C4'-P-C4' energy: -66.254 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -794.600516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.600516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.057416 (E_RNA) where: Base-Base interactions energy: -506.569 where: short stacking energy: -243.565 Base-Backbone interact. energy: 1.145 local terms energy: -289.633860 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -59.818 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -68.308 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -675.512719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.512719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.353254 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -196.771 Base-Backbone interact. energy: -0.596 local terms energy: -259.814911 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -659.325160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.325160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.429292 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -182.229 Base-Backbone interact. energy: -1.557 local terms energy: -232.437544 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -29.806 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -618.420200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.420200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.897775 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -176.016 Base-Backbone interact. energy: -0.482 local terms energy: -225.287202 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -575.055615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.310274 (E_RNA) where: Base-Base interactions energy: -372.043 where: short stacking energy: -155.905 Base-Backbone interact. energy: -3.021 local terms energy: -200.246251 where: bonds (distance) C4'-P energy: -48.132 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -572.195714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.608642 (E_RNA) where: Base-Base interactions energy: -353.596 where: short stacking energy: -161.786 Base-Backbone interact. energy: -1.858 local terms energy: -217.154706 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -54.945 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1036.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.714175 (E_RNA) where: Base-Base interactions energy: -704.629 where: short stacking energy: -307.848 Base-Backbone interact. energy: -1.791 local terms energy: -330.294048 where: bonds (distance) C4'-P energy: -65.904 bonds (distance) P-C4' energy: -58.175 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -94.853 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -980.180974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.180974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.354200 (E_RNA) where: Base-Base interactions energy: -664.878 where: short stacking energy: -299.657 Base-Backbone interact. energy: -0.949 local terms energy: -314.527209 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -63.814 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -46.715 tors. eta vs tors. theta energy: -90.822 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -941.917515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.917515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.157188 (E_RNA) where: Base-Base interactions energy: -610.259 where: short stacking energy: -268.145 Base-Backbone interact. energy: 0.049 local terms energy: -331.946546 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -70.380 flat angles P-C4'-P energy: -49.882 tors. eta vs tors. theta energy: -88.425 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -869.684840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.684840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.072540 (E_RNA) where: Base-Base interactions energy: -562.657 where: short stacking energy: -266.498 Base-Backbone interact. energy: -0.554 local terms energy: -306.861653 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -66.589 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -80.080 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -790.096175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.096175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.273792 (E_RNA) where: Base-Base interactions energy: -512.224 where: short stacking energy: -221.808 Base-Backbone interact. energy: 1.435 local terms energy: -279.484444 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -67.676 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -667.642290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.642290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.464376 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -178.196 Base-Backbone interact. energy: -1.164 local terms energy: -258.056002 where: bonds (distance) C4'-P energy: -65.539 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -36.239 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -718.832333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.832333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.091764 (E_RNA) where: Base-Base interactions energy: -468.635 where: short stacking energy: -205.747 Base-Backbone interact. energy: -1.296 local terms energy: -249.161237 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -55.771 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -628.328099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.328099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.976934 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -190.455 Base-Backbone interact. energy: -1.236 local terms energy: -221.696863 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -50.774 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -590.383498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.383498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264938 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -173.389 Base-Backbone interact. energy: 0.296 local terms energy: -208.545214 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -34.689 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: 402 Temperature: 1.350000 Total energy: -551.615841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484436 (E_RNA) where: Base-Base interactions energy: -338.715 where: short stacking energy: -152.411 Base-Backbone interact. energy: 1.563 local terms energy: -215.332422 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -54.715 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1044.333214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.333214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.544876 (E_RNA) where: Base-Base interactions energy: -692.093 where: short stacking energy: -324.324 Base-Backbone interact. energy: -2.614 local terms energy: -349.837840 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -69.590 flat angles C4'-P-C4' energy: -76.036 flat angles P-C4'-P energy: -48.209 tors. eta vs tors. theta energy: -92.605 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -989.094658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.094658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.435332 (E_RNA) where: Base-Base interactions energy: -659.669 where: short stacking energy: -301.904 Base-Backbone interact. energy: -0.799 local terms energy: -328.967270 where: bonds (distance) C4'-P energy: -64.537 bonds (distance) P-C4' energy: -58.056 flat angles C4'-P-C4' energy: -74.234 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -86.573 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -941.136935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.136935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.999188 (E_RNA) where: Base-Base interactions energy: -617.685 where: short stacking energy: -300.059 Base-Backbone interact. energy: 0.094 local terms energy: -324.408515 where: bonds (distance) C4'-P energy: -59.124 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -71.174 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -95.165 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -818.928953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.928953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.184746 (E_RNA) where: Base-Base interactions energy: -514.288 where: short stacking energy: -255.401 Base-Backbone interact. energy: -1.819 local terms energy: -303.077929 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -66.520 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -43.602 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -819.273160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.273160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.494375 (E_RNA) where: Base-Base interactions energy: -539.469 where: short stacking energy: -251.313 Base-Backbone interact. energy: -0.243 local terms energy: -279.781751 where: bonds (distance) C4'-P energy: -68.451 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -61.454 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -66.418 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -735.204523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.204523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.850962 (E_RNA) where: Base-Base interactions energy: -471.137 where: short stacking energy: -227.801 Base-Backbone interact. energy: -0.663 local terms energy: -264.050277 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -67.500 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -56.703 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: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -667.725481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.725481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.904265 (E_RNA) where: Base-Base interactions energy: -393.571 where: short stacking energy: -172.977 Base-Backbone interact. energy: -0.742 local terms energy: -273.592186 where: bonds (distance) C4'-P energy: -61.447 bonds (distance) P-C4' energy: -70.832 flat angles C4'-P-C4' energy: -58.635 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -630.414542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.414542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.259846 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -175.957 Base-Backbone interact. energy: -1.312 local terms energy: -249.413735 where: bonds (distance) C4'-P energy: -53.129 bonds (distance) P-C4' energy: -62.173 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -38.688 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: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -592.929802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.929802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487352 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.480 local terms energy: -213.879030 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -57.791 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -575.925063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754468 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -154.390 Base-Backbone interact. energy: -1.717 local terms energy: -212.776533 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 1.829 (S_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: -1052.867397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.867397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.475851 (E_RNA) where: Base-Base interactions energy: -694.364 where: short stacking energy: -302.631 Base-Backbone interact. energy: -1.206 local terms energy: -357.905286 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -70.652 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -95.928 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -989.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.901104 (E_RNA) where: Base-Base interactions energy: -647.149 where: short stacking energy: -298.762 Base-Backbone interact. energy: -2.188 local terms energy: -340.564422 where: bonds (distance) C4'-P energy: -61.082 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -52.380 tors. eta vs tors. theta energy: -89.530 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -934.820552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.820552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.229965 (E_RNA) where: Base-Base interactions energy: -613.657 where: short stacking energy: -285.685 Base-Backbone interact. energy: -0.933 local terms energy: -320.639500 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -61.510 flat angles C4'-P-C4' energy: -73.617 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -83.422 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -829.058762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.058762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.769207 (E_RNA) where: Base-Base interactions energy: -525.418 where: short stacking energy: -247.604 Base-Backbone interact. energy: 1.266 local terms energy: -305.617085 where: bonds (distance) C4'-P energy: -61.310 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -44.295 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -827.959979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.959979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.232834 (E_RNA) where: Base-Base interactions energy: -564.913 where: short stacking energy: -272.699 Base-Backbone interact. energy: 0.135 local terms energy: -263.455049 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -78.956 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -753.142011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.142011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.516757 (E_RNA) where: Base-Base interactions energy: -473.418 where: short stacking energy: -212.869 Base-Backbone interact. energy: -0.608 local terms energy: -279.491654 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -59.090 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -707.152329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.152329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.644324 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -220.318 Base-Backbone interact. energy: 7.430 local terms energy: -263.842570 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -62.373 flat angles C4'-P-C4' energy: -57.582 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -616.235616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.235616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015842 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -172.609 Base-Backbone interact. energy: -2.321 local terms energy: -232.160582 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -611.588061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.588061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.421427 (E_RNA) where: Base-Base interactions energy: -373.587 where: short stacking energy: -170.739 Base-Backbone interact. energy: -1.525 local terms energy: -237.308757 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -56.758 flat angles C4'-P-C4' energy: -58.584 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -37.012 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -544.926669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.613084 (E_RNA) where: Base-Base interactions energy: -342.979 where: short stacking energy: -148.815 Base-Backbone interact. energy: 0.537 local terms energy: -203.171594 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -17.885 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1049.032906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.032906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.272696 (E_RNA) where: Base-Base interactions energy: -698.677 where: short stacking energy: -329.198 Base-Backbone interact. energy: -0.435 local terms energy: -350.161501 where: bonds (distance) C4'-P energy: -68.176 bonds (distance) P-C4' energy: -67.366 flat angles C4'-P-C4' energy: -67.320 flat angles P-C4'-P energy: -50.038 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -989.712751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.712751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.034852 (E_RNA) where: Base-Base interactions energy: -654.805 where: short stacking energy: -301.993 Base-Backbone interact. energy: 0.584 local terms energy: -335.814079 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -71.345 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -50.608 tors. eta vs tors. theta energy: -90.495 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -951.575041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.575041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.872771 (E_RNA) where: Base-Base interactions energy: -626.262 where: short stacking energy: -289.419 Base-Backbone interact. energy: -0.008 local terms energy: -325.601862 where: bonds (distance) C4'-P energy: -65.980 bonds (distance) P-C4' energy: -61.986 flat angles C4'-P-C4' energy: -60.615 flat angles P-C4'-P energy: -50.355 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -854.724216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.724216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.580884 (E_RNA) where: Base-Base interactions energy: -564.703 where: short stacking energy: -247.454 Base-Backbone interact. energy: -0.555 local terms energy: -290.322800 where: bonds (distance) C4'-P energy: -60.547 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -44.506 tors. eta vs tors. theta energy: -66.309 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -774.464825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.464825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.600360 (E_RNA) where: Base-Base interactions energy: -485.189 where: short stacking energy: -234.427 Base-Backbone interact. energy: -1.358 local terms energy: -288.053384 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -61.103 flat angles C4'-P-C4' energy: -61.947 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -64.853 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -766.183560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.183560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.475507 (E_RNA) where: Base-Base interactions energy: -493.682 where: short stacking energy: -211.476 Base-Backbone interact. energy: 2.471 local terms energy: -275.264141 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -59.076 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -51.435 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -649.130121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.130121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.564269 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -195.098 Base-Backbone interact. energy: 0.295 local terms energy: -242.109795 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -51.777 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -675.230303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.230303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.743033 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -195.816 Base-Backbone interact. energy: -2.391 local terms energy: -255.908753 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -585.061537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.061537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857799 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -172.566 Base-Backbone interact. energy: -1.316 local terms energy: -208.690298 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -37.781 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: 405 Temperature: 1.350000 Total energy: -552.847432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.080344 (E_RNA) where: Base-Base interactions energy: -322.070 where: short stacking energy: -148.981 Base-Backbone interact. energy: -2.009 local terms energy: -230.000888 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -47.694 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -25.005 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1028.796079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.796079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.203599 (E_RNA) where: Base-Base interactions energy: -681.031 where: short stacking energy: -323.827 Base-Backbone interact. energy: -4.232 local terms energy: -343.939759 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -76.837 flat angles P-C4'-P energy: -45.253 tors. eta vs tors. theta energy: -94.395 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -969.199028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.199028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.738468 (E_RNA) where: Base-Base interactions energy: -624.819 where: short stacking energy: -301.364 Base-Backbone interact. energy: -0.962 local terms energy: -343.957984 where: bonds (distance) C4'-P energy: -63.113 bonds (distance) P-C4' energy: -77.413 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -89.186 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -958.007983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.007983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.574237 (E_RNA) where: Base-Base interactions energy: -626.294 where: short stacking energy: -282.439 Base-Backbone interact. energy: -0.104 local terms energy: -332.177051 where: bonds (distance) C4'-P energy: -58.578 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -70.943 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -89.983 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -832.021731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.021731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.189866 (E_RNA) where: Base-Base interactions energy: -544.712 where: short stacking energy: -231.129 Base-Backbone interact. energy: 2.710 local terms energy: -290.188166 where: bonds (distance) C4'-P energy: -58.715 bonds (distance) P-C4' energy: -66.842 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -44.990 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -794.159577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.159577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.440367 (E_RNA) where: Base-Base interactions energy: -516.046 where: short stacking energy: -227.064 Base-Backbone interact. energy: -0.842 local terms energy: -277.552848 where: bonds (distance) C4'-P energy: -55.055 bonds (distance) P-C4' energy: -60.800 flat angles C4'-P-C4' energy: -65.775 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -780.048709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.048709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.337204 (E_RNA) where: Base-Base interactions energy: -525.261 where: short stacking energy: -239.588 Base-Backbone interact. energy: -1.072 local terms energy: -254.004784 where: bonds (distance) C4'-P energy: -54.433 bonds (distance) P-C4' energy: -46.508 flat angles C4'-P-C4' energy: -57.840 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -668.636279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.636279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.090794 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -191.481 Base-Backbone interact. energy: -0.088 local terms energy: -243.491358 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -51.352 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -650.067519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.067519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.050115 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -186.031 Base-Backbone interact. energy: -1.901 local terms energy: -258.312604 where: bonds (distance) C4'-P energy: -54.043 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -50.351 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -618.541676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.541676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.927785 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -194.738 Base-Backbone interact. energy: -0.852 local terms energy: -227.140745 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -564.804909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389002 (E_RNA) where: Base-Base interactions energy: -364.836 where: short stacking energy: -158.883 Base-Backbone interact. energy: 0.746 local terms energy: -201.299155 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1042.437942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.437942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.717811 (E_RNA) where: Base-Base interactions energy: -695.921 where: short stacking energy: -314.016 Base-Backbone interact. energy: 0.138 local terms energy: -346.935042 where: bonds (distance) C4'-P energy: -63.015 bonds (distance) P-C4' energy: -68.908 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -90.523 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -989.680828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.680828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.153139 (E_RNA) where: Base-Base interactions energy: -649.249 where: short stacking energy: -313.634 Base-Backbone interact. energy: 0.297 local terms energy: -341.201715 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -71.117 flat angles C4'-P-C4' energy: -67.930 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -99.540 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -940.438745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.438745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.525018 (E_RNA) where: Base-Base interactions energy: -609.401 where: short stacking energy: -282.326 Base-Backbone interact. energy: -0.735 local terms energy: -330.389123 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -68.389 flat angles P-C4'-P energy: -49.406 tors. eta vs tors. theta energy: -90.302 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -870.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.135690 (E_RNA) where: Base-Base interactions energy: -565.254 where: short stacking energy: -259.300 Base-Backbone interact. energy: -2.007 local terms energy: -303.874778 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -58.284 flat angles C4'-P-C4' energy: -66.535 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -73.712 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -790.322545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.322545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.900550 (E_RNA) where: Base-Base interactions energy: -501.892 where: short stacking energy: -234.256 Base-Backbone interact. energy: -0.377 local terms energy: -288.631971 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -62.854 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -746.007816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.007816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.516415 (E_RNA) where: Base-Base interactions energy: -485.199 where: short stacking energy: -226.940 Base-Backbone interact. energy: -1.994 local terms energy: -259.323117 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -661.598712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.594725 (E_RNA) where: Base-Base interactions energy: -415.359 where: short stacking energy: -202.316 Base-Backbone interact. energy: 0.623 local terms energy: -247.858576 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -54.518 flat angles C4'-P-C4' energy: -52.177 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -58.378 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -610.471714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086104 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.803 local terms energy: -233.566281 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -43.176 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -621.878613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.878613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.330107 (E_RNA) where: Base-Base interactions energy: -370.540 where: short stacking energy: -176.604 Base-Backbone interact. energy: -1.007 local terms energy: -250.782358 where: bonds (distance) C4'-P energy: -62.542 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -63.809 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -613.609245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.678788 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -170.709 Base-Backbone interact. energy: -1.460 local terms energy: -220.428056 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -54.627 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1047.854256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.854256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.343916 (E_RNA) where: Base-Base interactions energy: -713.596 where: short stacking energy: -302.849 Base-Backbone interact. energy: -2.415 local terms energy: -332.332154 where: bonds (distance) C4'-P energy: -63.564 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -64.706 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -86.081 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: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -986.755062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.755062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.885412 (E_RNA) where: Base-Base interactions energy: -641.315 where: short stacking energy: -316.847 Base-Backbone interact. energy: -0.629 local terms energy: -344.941290 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -71.391 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -100.644 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -942.661401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.661401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.796546 (E_RNA) where: Base-Base interactions energy: -601.317 where: short stacking energy: -287.853 Base-Backbone interact. energy: -0.344 local terms energy: -341.135793 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -70.755 flat angles C4'-P-C4' energy: -74.027 flat angles P-C4'-P energy: -56.544 tors. eta vs tors. theta energy: -91.646 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -885.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.119027 (E_RNA) where: Base-Base interactions energy: -582.512 where: short stacking energy: -284.068 Base-Backbone interact. energy: -0.914 local terms energy: -302.692543 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -58.193 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -80.298 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -765.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.467878 (E_RNA) where: Base-Base interactions energy: -486.938 where: short stacking energy: -215.821 Base-Backbone interact. energy: -1.455 local terms energy: -277.074924 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -53.027 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: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -773.176844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.176844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.546852 (E_RNA) where: Base-Base interactions energy: -513.066 where: short stacking energy: -235.989 Base-Backbone interact. energy: -1.646 local terms energy: -258.835335 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -52.437 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -692.684205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.684205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.029832 (E_RNA) where: Base-Base interactions energy: -452.096 where: short stacking energy: -215.639 Base-Backbone interact. energy: -0.408 local terms energy: -240.526027 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -630.193562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.193562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.855546 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -191.007 Base-Backbone interact. energy: -1.060 local terms energy: -226.178644 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -593.337224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.961869 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.463 local terms energy: -237.491927 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -64.375 flat angles C4'-P-C4' energy: -65.780 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -29.783 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -582.115951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.128158 (E_RNA) where: Base-Base interactions energy: -378.983 where: short stacking energy: -171.629 Base-Backbone interact. energy: -1.214 local terms energy: -202.930809 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1029.799140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.799140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.023586 (E_RNA) where: Base-Base interactions energy: -690.453 where: short stacking energy: -305.888 Base-Backbone interact. energy: 1.998 local terms energy: -341.568555 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -64.869 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -51.790 tors. eta vs tors. theta energy: -94.089 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -986.068195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.068195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.213131 (E_RNA) where: Base-Base interactions energy: -652.754 where: short stacking energy: -295.229 Base-Backbone interact. energy: -1.368 local terms energy: -332.090617 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -64.144 flat angles C4'-P-C4' energy: -68.497 flat angles P-C4'-P energy: -57.157 tors. eta vs tors. theta energy: -85.141 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -927.308573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.308573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.442169 (E_RNA) where: Base-Base interactions energy: -607.985 where: short stacking energy: -280.814 Base-Backbone interact. energy: -0.614 local terms energy: -318.843470 where: bonds (distance) C4'-P energy: -62.747 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -88.412 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -883.428258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.428258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.905235 (E_RNA) where: Base-Base interactions energy: -580.778 where: short stacking energy: -261.666 Base-Backbone interact. energy: 0.877 local terms energy: -304.003813 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -58.820 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -75.721 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -785.303618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.303618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.640122 (E_RNA) where: Base-Base interactions energy: -509.437 where: short stacking energy: -224.817 Base-Backbone interact. energy: 0.809 local terms energy: -277.012846 where: bonds (distance) C4'-P energy: -62.092 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -725.252434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.252434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.676399 (E_RNA) where: Base-Base interactions energy: -462.807 where: short stacking energy: -199.591 Base-Backbone interact. energy: -0.897 local terms energy: -261.972853 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -63.334 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -677.255645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.255645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.608132 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -189.777 Base-Backbone interact. energy: -1.036 local terms energy: -258.725384 where: bonds (distance) C4'-P energy: -66.334 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -650.956497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.956497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.028744 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -188.792 Base-Backbone interact. energy: 0.179 local terms energy: -247.032054 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -56.695 flat angles C4'-P-C4' energy: -60.740 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -599.926496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.926496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929019 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -166.153 Base-Backbone interact. energy: -1.626 local terms energy: -211.989269 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -38.786 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -570.605611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.605611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.762629 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -180.773 Base-Backbone interact. energy: 9.834 local terms energy: -214.393465 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -43.768 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: 410 Temperature: 0.900000 Total energy: -1035.048062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.048062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.341314 (E_RNA) where: Base-Base interactions energy: -698.604 where: short stacking energy: -312.341 Base-Backbone interact. energy: -0.947 local terms energy: -335.790382 where: bonds (distance) C4'-P energy: -64.655 bonds (distance) P-C4' energy: -68.493 flat angles C4'-P-C4' energy: -63.119 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -978.311267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.311267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.557734 (E_RNA) where: Base-Base interactions energy: -631.640 where: short stacking energy: -293.576 Base-Backbone interact. energy: 0.040 local terms energy: -346.956980 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -65.093 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -96.835 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -926.978180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.978180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.506264 (E_RNA) where: Base-Base interactions energy: -612.316 where: short stacking energy: -279.378 Base-Backbone interact. energy: 0.442 local terms energy: -315.632064 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -58.003 flat angles C4'-P-C4' energy: -70.875 flat angles P-C4'-P energy: -46.321 tors. eta vs tors. theta energy: -82.348 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -876.703037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.703037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.518807 (E_RNA) where: Base-Base interactions energy: -582.928 where: short stacking energy: -275.264 Base-Backbone interact. energy: 1.165 local terms energy: -295.755856 where: bonds (distance) C4'-P energy: -52.653 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -72.626 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -86.189 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -817.760978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.760978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.045313 (E_RNA) where: Base-Base interactions energy: -541.041 where: short stacking energy: -245.138 Base-Backbone interact. energy: -2.032 local terms energy: -274.971839 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -63.140 flat angles P-C4'-P energy: -45.042 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -716.079978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.079978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.206962 (E_RNA) where: Base-Base interactions energy: -464.636 where: short stacking energy: -210.260 Base-Backbone interact. energy: -0.172 local terms energy: -251.399203 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -685.468566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.468566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.631487 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -215.684 Base-Backbone interact. energy: -0.386 local terms energy: -235.923686 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -626.629910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.629910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.873418 (E_RNA) where: Base-Base interactions energy: -378.318 where: short stacking energy: -169.613 Base-Backbone interact. energy: 1.489 local terms energy: -251.043616 where: bonds (distance) C4'-P energy: -62.262 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -579.225769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461615 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -162.743 Base-Backbone interact. energy: -1.221 local terms energy: -212.993443 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -612.855277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.855277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.173003 (E_RNA) where: Base-Base interactions energy: -399.034 where: short stacking energy: -181.743 Base-Backbone interact. energy: -1.098 local terms energy: -213.041342 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1049.135500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.135500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.729517 (E_RNA) where: Base-Base interactions energy: -698.049 where: short stacking energy: -304.573 Base-Backbone interact. energy: -2.732 local terms energy: -348.948855 where: bonds (distance) C4'-P energy: -73.731 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -51.474 tors. eta vs tors. theta energy: -92.042 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -946.717047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.717047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.916080 (E_RNA) where: Base-Base interactions energy: -625.743 where: short stacking energy: -271.341 Base-Backbone interact. energy: -0.117 local terms energy: -321.056443 where: bonds (distance) C4'-P energy: -63.140 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -85.097 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -907.420929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.420929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.483628 (E_RNA) where: Base-Base interactions energy: -604.775 where: short stacking energy: -274.583 Base-Backbone interact. energy: -0.842 local terms energy: -301.867110 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -65.552 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -903.694439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.694439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.927610 (E_RNA) where: Base-Base interactions energy: -594.694 where: short stacking energy: -286.917 Base-Backbone interact. energy: -0.502 local terms energy: -308.731720 where: bonds (distance) C4'-P energy: -55.132 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -96.712 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -777.022286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.022286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.390604 (E_RNA) where: Base-Base interactions energy: -511.980 where: short stacking energy: -234.983 Base-Backbone interact. energy: -0.786 local terms energy: -264.624010 where: bonds (distance) C4'-P energy: -48.006 bonds (distance) P-C4' energy: -56.715 flat angles C4'-P-C4' energy: -56.890 flat angles P-C4'-P energy: -36.187 tors. eta vs tors. theta energy: -66.827 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -731.669741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.669741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.828769 (E_RNA) where: Base-Base interactions energy: -471.502 where: short stacking energy: -208.681 Base-Backbone interact. energy: 1.225 local terms energy: -261.551450 where: bonds (distance) C4'-P energy: -64.126 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -58.483 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -693.358884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.358884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.556242 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -221.157 Base-Backbone interact. energy: -0.071 local terms energy: -245.843420 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -54.470 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: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -665.866740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.866740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.842973 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -189.494 Base-Backbone interact. energy: -1.420 local terms energy: -252.496179 where: bonds (distance) C4'-P energy: -55.272 bonds (distance) P-C4' energy: -55.948 flat angles C4'-P-C4' energy: -59.318 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -39.502 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: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -578.552207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.552207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.141482 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -156.271 Base-Backbone interact. energy: -1.292 local terms energy: -222.986556 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -56.831 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -29.017 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -563.327440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478288 (E_RNA) where: Base-Base interactions energy: -361.588 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.903 local terms energy: -200.987317 where: bonds (distance) C4'-P energy: -51.839 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1035.388884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.388884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.569930 (E_RNA) where: Base-Base interactions energy: -693.495 where: short stacking energy: -299.323 Base-Backbone interact. energy: -2.395 local terms energy: -339.680440 where: bonds (distance) C4'-P energy: -60.351 bonds (distance) P-C4' energy: -56.212 flat angles C4'-P-C4' energy: -74.179 flat angles P-C4'-P energy: -50.552 tors. eta vs tors. theta energy: -98.387 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -971.659622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.659622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.989804 (E_RNA) where: Base-Base interactions energy: -636.336 where: short stacking energy: -318.755 Base-Backbone interact. energy: 0.369 local terms energy: -336.023257 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -94.341 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -936.965275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.965275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.410164 (E_RNA) where: Base-Base interactions energy: -615.319 where: short stacking energy: -285.234 Base-Backbone interact. energy: 1.424 local terms energy: -323.515892 where: bonds (distance) C4'-P energy: -56.325 bonds (distance) P-C4' energy: -57.177 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -49.183 tors. eta vs tors. theta energy: -93.218 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -915.108488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.108488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.155569 (E_RNA) where: Base-Base interactions energy: -598.721 where: short stacking energy: -279.924 Base-Backbone interact. energy: 2.286 local terms energy: -318.720848 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -46.666 tors. eta vs tors. theta energy: -86.479 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -795.448366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.448366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.909590 (E_RNA) where: Base-Base interactions energy: -524.503 where: short stacking energy: -225.551 Base-Backbone interact. energy: -2.030 local terms energy: -269.376506 where: bonds (distance) C4'-P energy: -59.169 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -59.292 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: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -727.289655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.289655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.556082 (E_RNA) where: Base-Base interactions energy: -482.958 where: short stacking energy: -190.593 Base-Backbone interact. energy: 0.082 local terms energy: -244.679570 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -649.036530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.036530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.241379 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -184.618 Base-Backbone interact. energy: 0.320 local terms energy: -252.083091 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -63.751 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -679.400303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.400303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.455351 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -203.063 Base-Backbone interact. energy: -0.473 local terms energy: -259.062226 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -624.868942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.868942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.198490 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -178.407 Base-Backbone interact. energy: -0.995 local terms energy: -234.078104 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -48.572 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -553.283407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.283407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.510822 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -148.880 Base-Backbone interact. energy: -1.993 local terms energy: -207.189691 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -29.743 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1050.359754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.359754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.772121 (E_RNA) where: Base-Base interactions energy: -707.358 where: short stacking energy: -312.778 Base-Backbone interact. energy: -0.611 local terms energy: -342.802972 where: bonds (distance) C4'-P energy: -65.517 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -74.590 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -91.423 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -971.907495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.907495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.207982 (E_RNA) where: Base-Base interactions energy: -636.646 where: short stacking energy: -304.712 Base-Backbone interact. energy: -0.718 local terms energy: -334.843574 where: bonds (distance) C4'-P energy: -67.694 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -68.307 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -94.310 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -898.258114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.258114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.586897 (E_RNA) where: Base-Base interactions energy: -579.420 where: short stacking energy: -268.929 Base-Backbone interact. energy: -0.801 local terms energy: -318.365886 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -67.329 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -42.883 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -897.772833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.772833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.358571 (E_RNA) where: Base-Base interactions energy: -604.607 where: short stacking energy: -283.586 Base-Backbone interact. energy: -0.068 local terms energy: -293.683634 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -48.205 tors. eta vs tors. theta energy: -82.552 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -796.297024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.297024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.047603 (E_RNA) where: Base-Base interactions energy: -522.647 where: short stacking energy: -235.073 Base-Backbone interact. energy: -0.723 local terms energy: -273.677563 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -70.899 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -56.501 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -732.879061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.879061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.113082 (E_RNA) where: Base-Base interactions energy: -477.656 where: short stacking energy: -222.971 Base-Backbone interact. energy: -2.060 local terms energy: -253.397443 where: bonds (distance) C4'-P energy: -57.101 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -648.564712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.564712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.219153 (E_RNA) where: Base-Base interactions energy: -379.228 where: short stacking energy: -179.121 Base-Backbone interact. energy: -0.470 local terms energy: -269.521546 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -64.269 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -643.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.743749 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -185.760 Base-Backbone interact. energy: 2.807 local terms energy: -247.892022 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -49.063 tors. eta vs tors. theta energy: -41.524 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -619.772307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.772307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475784 (E_RNA) where: Base-Base interactions energy: -388.072 where: short stacking energy: -174.929 Base-Backbone interact. energy: 0.681 local terms energy: -233.085160 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -59.462 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -49.541 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: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -560.625213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458753 (E_RNA) where: Base-Base interactions energy: -331.928 where: short stacking energy: -142.178 Base-Backbone interact. energy: 1.874 local terms energy: -231.403828 where: bonds (distance) C4'-P energy: -57.327 bonds (distance) P-C4' energy: -64.446 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1038.499267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.499267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.986254 (E_RNA) where: Base-Base interactions energy: -695.841 where: short stacking energy: -315.338 Base-Backbone interact. energy: -1.703 local terms energy: -341.441524 where: bonds (distance) C4'-P energy: -61.856 bonds (distance) P-C4' energy: -70.192 flat angles C4'-P-C4' energy: -74.872 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -86.851 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -996.021081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.021081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.331813 (E_RNA) where: Base-Base interactions energy: -656.237 where: short stacking energy: -296.849 Base-Backbone interact. energy: -1.546 local terms energy: -338.548349 where: bonds (distance) C4'-P energy: -64.836 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -76.757 flat angles P-C4'-P energy: -45.624 tors. eta vs tors. theta energy: -92.965 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -965.461852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.461852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.846724 (E_RNA) where: Base-Base interactions energy: -637.615 where: short stacking energy: -302.508 Base-Backbone interact. energy: -2.049 local terms energy: -326.183458 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -70.703 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -867.923183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.923183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.280575 (E_RNA) where: Base-Base interactions energy: -574.484 where: short stacking energy: -277.591 Base-Backbone interact. energy: -0.434 local terms energy: -293.363295 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -62.240 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -78.751 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -773.076826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.076826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.824226 (E_RNA) where: Base-Base interactions energy: -511.215 where: short stacking energy: -228.628 Base-Backbone interact. energy: 1.024 local terms energy: -263.633812 where: bonds (distance) C4'-P energy: -53.262 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -57.958 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -53.655 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -706.835681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.835681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.427171 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -212.030 Base-Backbone interact. energy: -0.792 local terms energy: -263.374833 where: bonds (distance) C4'-P energy: -56.960 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -53.184 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -649.997293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.997293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.307705 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -203.249 Base-Backbone interact. energy: -0.538 local terms energy: -245.116785 where: bonds (distance) C4'-P energy: -57.060 bonds (distance) P-C4' energy: -50.427 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -641.996074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.996074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.047584 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.188 local terms energy: -239.558460 where: bonds (distance) C4'-P energy: -67.730 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -41.605 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -609.156707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.156707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.857315 (E_RNA) where: Base-Base interactions energy: -375.888 where: short stacking energy: -180.144 Base-Backbone interact. energy: -1.531 local terms energy: -232.438408 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -41.295 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -605.876367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037859 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -169.521 Base-Backbone interact. energy: 0.998 local terms energy: -220.987657 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1041.818882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.818882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.977921 (E_RNA) where: Base-Base interactions energy: -704.010 where: short stacking energy: -297.981 Base-Backbone interact. energy: -3.487 local terms energy: -334.480972 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -68.955 flat angles P-C4'-P energy: -47.546 tors. eta vs tors. theta energy: -92.988 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -980.535860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.535860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.141084 (E_RNA) where: Base-Base interactions energy: -649.098 where: short stacking energy: -325.535 Base-Backbone interact. energy: -0.476 local terms energy: -331.566369 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -74.400 flat angles P-C4'-P energy: -41.553 tors. eta vs tors. theta energy: -104.664 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -938.697050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.697050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.853256 (E_RNA) where: Base-Base interactions energy: -616.772 where: short stacking energy: -288.877 Base-Backbone interact. energy: -1.300 local terms energy: -320.781438 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -54.322 flat angles C4'-P-C4' energy: -66.340 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -87.505 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -873.273178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.273178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.903940 (E_RNA) where: Base-Base interactions energy: -574.398 where: short stacking energy: -274.606 Base-Backbone interact. energy: 1.138 local terms energy: -300.643881 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -65.503 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -791.146118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.146118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.492635 (E_RNA) where: Base-Base interactions energy: -511.112 where: short stacking energy: -235.961 Base-Backbone interact. energy: -2.080 local terms energy: -278.301003 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -58.933 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -46.387 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -745.693954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.693954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.222640 (E_RNA) where: Base-Base interactions energy: -489.057 where: short stacking energy: -216.070 Base-Backbone interact. energy: 0.098 local terms energy: -257.262947 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -54.826 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -660.905053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.905053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.887764 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -190.643 Base-Backbone interact. energy: 0.091 local terms energy: -269.106621 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -51.447 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -650.268354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.268354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.068943 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -181.937 Base-Backbone interact. energy: -1.650 local terms energy: -239.860346 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -50.502 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -574.211559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.697196 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -165.579 Base-Backbone interact. energy: -1.347 local terms energy: -220.243304 where: bonds (distance) C4'-P energy: -55.685 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -37.191 tors. eta vs tors. theta energy: -26.730 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -609.294376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.882836 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -179.607 Base-Backbone interact. energy: -0.617 local terms energy: -218.694455 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1059.259872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.259872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.579319 (E_RNA) where: Base-Base interactions energy: -710.809 where: short stacking energy: -299.994 Base-Backbone interact. energy: 0.939 local terms energy: -349.709668 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -64.383 flat angles C4'-P-C4' energy: -76.104 flat angles P-C4'-P energy: -50.751 tors. eta vs tors. theta energy: -90.881 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -989.650225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.650225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.016318 (E_RNA) where: Base-Base interactions energy: -663.926 where: short stacking energy: -304.784 Base-Backbone interact. energy: -1.043 local terms energy: -325.047130 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -55.805 flat angles C4'-P-C4' energy: -73.433 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -88.944 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -920.921419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.921419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.074198 (E_RNA) where: Base-Base interactions energy: -602.526 where: short stacking energy: -278.317 Base-Backbone interact. energy: 0.363 local terms energy: -318.911727 where: bonds (distance) C4'-P energy: -57.910 bonds (distance) P-C4' energy: -54.868 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -51.782 tors. eta vs tors. theta energy: -89.996 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -862.472669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.472669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.720771 (E_RNA) where: Base-Base interactions energy: -562.341 where: short stacking energy: -251.291 Base-Backbone interact. energy: 2.862 local terms energy: -303.242004 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -64.362 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -743.025662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.025662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.488896 (E_RNA) where: Base-Base interactions energy: -474.237 where: short stacking energy: -226.919 Base-Backbone interact. energy: -0.669 local terms energy: -268.582339 where: bonds (distance) C4'-P energy: -55.471 bonds (distance) P-C4' energy: -61.698 flat angles C4'-P-C4' energy: -58.397 flat angles P-C4'-P energy: -37.237 tors. eta vs tors. theta energy: -55.780 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: 416 Temperature: 1.150000 Total energy: -732.810098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.810098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.199304 (E_RNA) where: Base-Base interactions energy: -476.022 where: short stacking energy: -206.518 Base-Backbone interact. energy: 0.855 local terms energy: -258.032125 where: bonds (distance) C4'-P energy: -50.676 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -53.675 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -681.928753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.928753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.227812 (E_RNA) where: Base-Base interactions energy: -422.660 where: short stacking energy: -194.107 Base-Backbone interact. energy: 2.558 local terms energy: -263.125599 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -64.404 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -608.043975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.138340 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -178.943 Base-Backbone interact. energy: -0.615 local terms energy: -220.531401 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -36.955 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -618.364639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.364639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.981101 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -170.616 Base-Backbone interact. energy: 0.144 local terms energy: -221.393915 where: bonds (distance) C4'-P energy: -58.058 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -44.741 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -39.575 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -561.034092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107985 (E_RNA) where: Base-Base interactions energy: -331.093 where: short stacking energy: -147.810 Base-Backbone interact. energy: -1.640 local terms energy: -229.375085 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -56.493 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -20.501 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: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1036.531528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.531528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.691540 (E_RNA) where: Base-Base interactions energy: -696.015 where: short stacking energy: -311.832 Base-Backbone interact. energy: -0.564 local terms energy: -340.112872 where: bonds (distance) C4'-P energy: -59.307 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -73.360 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -103.690 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -984.071083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.071083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.354220 (E_RNA) where: Base-Base interactions energy: -654.570 where: short stacking energy: -295.626 Base-Backbone interact. energy: -0.550 local terms energy: -329.233935 where: bonds (distance) C4'-P energy: -64.587 bonds (distance) P-C4' energy: -65.754 flat angles C4'-P-C4' energy: -66.223 flat angles P-C4'-P energy: -43.856 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -932.632511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.632511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.974397 (E_RNA) where: Base-Base interactions energy: -622.039 where: short stacking energy: -269.670 Base-Backbone interact. energy: -0.223 local terms energy: -311.712861 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -74.291 flat angles P-C4'-P energy: -41.670 tors. eta vs tors. theta energy: -77.938 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -883.144443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.144443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.357320 (E_RNA) where: Base-Base interactions energy: -564.915 where: short stacking energy: -263.984 Base-Backbone interact. energy: 2.831 local terms energy: -321.273327 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -49.129 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -766.164100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.164100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.702429 (E_RNA) where: Base-Base interactions energy: -484.288 where: short stacking energy: -224.782 Base-Backbone interact. energy: -2.706 local terms energy: -279.708504 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -58.350 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -735.071186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.071186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.337985 (E_RNA) where: Base-Base interactions energy: -452.443 where: short stacking energy: -206.845 Base-Backbone interact. energy: -1.850 local terms energy: -281.045685 where: bonds (distance) C4'-P energy: -59.530 bonds (distance) P-C4' energy: -61.826 flat angles C4'-P-C4' energy: -63.994 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -668.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.171722 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -202.089 Base-Backbone interact. energy: -1.661 local terms energy: -255.918955 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -67.273 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -634.408784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.408784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.891015 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -183.691 Base-Backbone interact. energy: -0.489 local terms energy: -239.136257 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -55.451 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -582.681112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085808 (E_RNA) where: Base-Base interactions energy: -356.141 where: short stacking energy: -165.880 Base-Backbone interact. energy: 7.040 local terms energy: -233.984773 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -39.700 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -519.340486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.245350 (E_RNA) where: Base-Base interactions energy: -316.403 where: short stacking energy: -138.036 Base-Backbone interact. energy: 4.318 local terms energy: -210.160370 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1007.992865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.992865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.425432 (E_RNA) where: Base-Base interactions energy: -658.712 where: short stacking energy: -301.490 Base-Backbone interact. energy: 0.619 local terms energy: -350.331922 where: bonds (distance) C4'-P energy: -71.213 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -75.111 flat angles P-C4'-P energy: -53.116 tors. eta vs tors. theta energy: -91.301 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -982.961845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.961845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.240482 (E_RNA) where: Base-Base interactions energy: -629.433 where: short stacking energy: -281.635 Base-Backbone interact. energy: -1.456 local terms energy: -352.351831 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -72.121 flat angles C4'-P-C4' energy: -70.329 flat angles P-C4'-P energy: -55.693 tors. eta vs tors. theta energy: -90.532 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -933.726438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.726438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.080060 (E_RNA) where: Base-Base interactions energy: -617.520 where: short stacking energy: -285.078 Base-Backbone interact. energy: 0.587 local terms energy: -317.146669 where: bonds (distance) C4'-P energy: -56.398 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -71.973 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -854.802470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.802470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.314054 (E_RNA) where: Base-Base interactions energy: -564.187 where: short stacking energy: -271.443 Base-Backbone interact. energy: -1.198 local terms energy: -289.928886 where: bonds (distance) C4'-P energy: -61.466 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -74.778 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: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -772.997891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.997891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.354598 (E_RNA) where: Base-Base interactions energy: -505.157 where: short stacking energy: -231.822 Base-Backbone interact. energy: -2.120 local terms energy: -266.077376 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -56.499 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -717.848290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.848290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.001811 (E_RNA) where: Base-Base interactions energy: -470.123 where: short stacking energy: -197.006 Base-Backbone interact. energy: -1.958 local terms energy: -245.920192 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -51.451 flat angles C4'-P-C4' energy: -56.293 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -666.866411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.866411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.398191 (E_RNA) where: Base-Base interactions energy: -414.760 where: short stacking energy: -203.843 Base-Backbone interact. energy: -1.052 local terms energy: -251.585938 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -57.384 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -52.088 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -645.921868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.921868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.525287 (E_RNA) where: Base-Base interactions energy: -404.048 where: short stacking energy: -194.449 Base-Backbone interact. energy: -0.591 local terms energy: -241.886294 where: bonds (distance) C4'-P energy: -54.113 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -605.963579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.963579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.992887 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -184.351 Base-Backbone interact. energy: -0.207 local terms energy: -230.393705 where: bonds (distance) C4'-P energy: -58.896 bonds (distance) P-C4' energy: -53.181 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. 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: -540.091229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757777 (E_RNA) where: Base-Base interactions energy: -346.223 where: short stacking energy: -145.369 Base-Backbone interact. energy: 1.756 local terms energy: -196.290518 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1026.071527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.071527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.532569 (E_RNA) where: Base-Base interactions energy: -693.820 where: short stacking energy: -314.368 Base-Backbone interact. energy: -2.122 local terms energy: -330.589977 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -66.006 flat angles C4'-P-C4' energy: -77.801 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -84.961 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1004.132203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.132203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.559297 (E_RNA) where: Base-Base interactions energy: -655.534 where: short stacking energy: -287.846 Base-Backbone interact. energy: -1.212 local terms energy: -347.813203 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -79.532 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -91.797 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -912.352407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.352407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.530314 (E_RNA) where: Base-Base interactions energy: -595.902 where: short stacking energy: -270.060 Base-Backbone interact. energy: -0.264 local terms energy: -316.363776 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -80.697 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -877.880055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.880055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.049309 (E_RNA) where: Base-Base interactions energy: -585.362 where: short stacking energy: -270.401 Base-Backbone interact. energy: -0.532 local terms energy: -292.155414 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -36.486 tors. eta vs tors. theta energy: -75.520 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -785.292564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.292564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.755091 (E_RNA) where: Base-Base interactions energy: -493.479 where: short stacking energy: -238.639 Base-Backbone interact. energy: 0.972 local terms energy: -293.247823 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -58.310 flat angles C4'-P-C4' energy: -63.754 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -680.384238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.384238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.809088 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -193.057 Base-Backbone interact. energy: -1.680 local terms energy: -243.866991 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -64.038 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -691.094064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.094064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.013928 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -208.167 Base-Backbone interact. energy: 1.647 local terms energy: -256.219522 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -57.728 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -658.018654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.018654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.612433 (E_RNA) where: Base-Base interactions energy: -410.190 where: short stacking energy: -189.144 Base-Backbone interact. energy: 4.697 local terms energy: -253.118745 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -51.538 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -35.684 tors. eta vs tors. theta energy: -49.707 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: 419 Temperature: 1.300000 Total energy: -607.577977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.577977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.231356 (E_RNA) where: Base-Base interactions energy: -368.592 where: short stacking energy: -186.932 Base-Backbone interact. energy: -0.080 local terms energy: -243.558897 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -52.978 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -46.900 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -527.712966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.078681 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -138.965 Base-Backbone interact. energy: -0.285 local terms energy: -209.911373 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1040.375758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.375758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.460931 (E_RNA) where: Base-Base interactions energy: -709.949 where: short stacking energy: -295.853 Base-Backbone interact. energy: -0.995 local terms energy: -329.517023 where: bonds (distance) C4'-P energy: -65.598 bonds (distance) P-C4' energy: -57.919 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1006.768804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.768804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.849577 (E_RNA) where: Base-Base interactions energy: -668.028 where: short stacking energy: -296.106 Base-Backbone interact. energy: -2.041 local terms energy: -336.780505 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -66.856 flat angles P-C4'-P energy: -56.517 tors. eta vs tors. theta energy: -92.284 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -912.929291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.929291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.655966 (E_RNA) where: Base-Base interactions energy: -608.727 where: short stacking energy: -278.335 Base-Backbone interact. energy: -0.390 local terms energy: -304.538475 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -69.113 flat angles P-C4'-P energy: -42.099 tors. eta vs tors. theta energy: -86.763 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: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -890.040428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.040428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.878971 (E_RNA) where: Base-Base interactions energy: -582.377 where: short stacking energy: -292.452 Base-Backbone interact. energy: -0.722 local terms energy: -307.780195 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -59.595 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -807.678006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.678006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.089806 (E_RNA) where: Base-Base interactions energy: -510.442 where: short stacking energy: -244.124 Base-Backbone interact. energy: 4.173 local terms energy: -301.821246 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -65.001 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -71.532 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -714.019852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.019852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.829516 (E_RNA) where: Base-Base interactions energy: -442.265 where: short stacking energy: -234.385 Base-Backbone interact. energy: -0.384 local terms energy: -272.180476 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -50.286 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -41.967 tors. eta vs tors. theta energy: -64.944 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: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -658.933425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.933425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.320832 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -195.032 Base-Backbone interact. energy: -0.638 local terms energy: -238.583247 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -42.418 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -658.620636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.620636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.875545 (E_RNA) where: Base-Base interactions energy: -419.970 where: short stacking energy: -181.003 Base-Backbone interact. energy: -0.053 local terms energy: -238.852494 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -64.502 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -530.867591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.867591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.242476 (E_RNA) where: Base-Base interactions energy: -340.716 where: short stacking energy: -152.150 Base-Backbone interact. energy: 0.617 local terms energy: -191.143585 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -572.328839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.328839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.239312 (E_RNA) where: Base-Base interactions energy: -364.241 where: short stacking energy: -164.259 Base-Backbone interact. energy: 4.457 local terms energy: -221.455613 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 8.910 (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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1057.900288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.900288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.877246 (E_RNA) where: Base-Base interactions energy: -710.138 where: short stacking energy: -300.453 Base-Backbone interact. energy: -1.425 local terms energy: -347.314147 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -52.914 tors. eta vs tors. theta energy: -95.280 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1010.239942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.239942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.526486 (E_RNA) where: Base-Base interactions energy: -678.481 where: short stacking energy: -310.303 Base-Backbone interact. energy: 1.034 local terms energy: -333.079322 where: bonds (distance) C4'-P energy: -60.953 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -92.632 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -913.459051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.459051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.720313 (E_RNA) where: Base-Base interactions energy: -606.566 where: short stacking energy: -278.722 Base-Backbone interact. energy: 0.513 local terms energy: -308.666855 where: bonds (distance) C4'-P energy: -57.927 bonds (distance) P-C4' energy: -59.172 flat angles C4'-P-C4' energy: -67.802 flat angles P-C4'-P energy: -50.489 tors. eta vs tors. theta energy: -73.276 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -900.815491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.815491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.974887 (E_RNA) where: Base-Base interactions energy: -588.761 where: short stacking energy: -272.241 Base-Backbone interact. energy: 1.807 local terms energy: -314.020081 where: bonds (distance) C4'-P energy: -60.557 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -88.721 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -802.830199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.830199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.372928 (E_RNA) where: Base-Base interactions energy: -521.455 where: short stacking energy: -233.322 Base-Backbone interact. energy: -1.288 local terms energy: -280.629877 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -72.062 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -738.980063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.980063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.317033 (E_RNA) where: Base-Base interactions energy: -454.308 where: short stacking energy: -226.593 Base-Backbone interact. energy: -0.449 local terms energy: -284.560499 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -57.944 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -713.581733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.581733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.909158 (E_RNA) where: Base-Base interactions energy: -457.979 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.644 local terms energy: -255.285884 where: bonds (distance) C4'-P energy: -51.623 bonds (distance) P-C4' energy: -60.466 flat angles C4'-P-C4' energy: -49.434 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -65.477 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -668.928710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.928710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.677723 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -188.925 Base-Backbone interact. energy: -1.130 local terms energy: -259.230797 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -52.213 flat angles C4'-P-C4' energy: -64.636 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -54.733 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: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -584.175800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600118 (E_RNA) where: Base-Base interactions energy: -368.475 where: short stacking energy: -172.708 Base-Backbone interact. energy: 0.023 local terms energy: -216.147918 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -581.597728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.500884 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -162.215 Base-Backbone interact. energy: 2.675 local terms energy: -212.906631 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1036.132113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.132113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.204904 (E_RNA) where: Base-Base interactions energy: -693.917 where: short stacking energy: -321.329 Base-Backbone interact. energy: -1.752 local terms energy: -340.535839 where: bonds (distance) C4'-P energy: -66.342 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -45.746 tors. eta vs tors. theta energy: -95.590 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1003.816585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.816585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.191575 (E_RNA) where: Base-Base interactions energy: -678.913 where: short stacking energy: -298.623 Base-Backbone interact. energy: -1.065 local terms energy: -324.213586 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -48.186 tors. eta vs tors. theta energy: -88.400 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: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -903.538049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.538049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.676216 (E_RNA) where: Base-Base interactions energy: -576.402 where: short stacking energy: -267.040 Base-Backbone interact. energy: -0.441 local terms energy: -326.833335 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -72.544 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -82.010 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -889.904858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.904858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.533901 (E_RNA) where: Base-Base interactions energy: -580.090 where: short stacking energy: -273.032 Base-Backbone interact. energy: -0.665 local terms energy: -309.779382 where: bonds (distance) C4'-P energy: -54.661 bonds (distance) P-C4' energy: -60.840 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -79.108 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -809.127789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.127789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.513292 (E_RNA) where: Base-Base interactions energy: -530.823 where: short stacking energy: -269.541 Base-Backbone interact. energy: 0.468 local terms energy: -279.158965 where: bonds (distance) C4'-P energy: -48.235 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -74.299 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -751.097797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.097797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.671647 (E_RNA) where: Base-Base interactions energy: -482.125 where: short stacking energy: -214.959 Base-Backbone interact. energy: -0.017 local terms energy: -269.529917 where: bonds (distance) C4'-P energy: -51.646 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -675.594165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.594165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.633959 (E_RNA) where: Base-Base interactions energy: -417.588 where: short stacking energy: -197.572 Base-Backbone interact. energy: -0.485 local terms energy: -258.560704 where: bonds (distance) C4'-P energy: -66.315 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -42.806 tors. eta vs tors. theta energy: -48.477 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: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -691.236260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.236260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.975252 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -203.188 Base-Backbone interact. energy: -1.422 local terms energy: -242.230591 where: bonds (distance) C4'-P energy: -56.929 bonds (distance) P-C4' energy: -50.385 flat angles C4'-P-C4' energy: -53.464 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -564.447155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.592442 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -166.106 Base-Backbone interact. energy: 6.216 local terms energy: -188.676853 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -52.924 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -560.107202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199765 (E_RNA) where: Base-Base interactions energy: -352.917 where: short stacking energy: -170.162 Base-Backbone interact. energy: 4.334 local terms energy: -212.616091 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -58.676 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -26.849 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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1021.767110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.767110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.062119 (E_RNA) where: Base-Base interactions energy: -673.630 where: short stacking energy: -303.851 Base-Backbone interact. energy: -1.601 local terms energy: -346.830993 where: bonds (distance) C4'-P energy: -61.304 bonds (distance) P-C4' energy: -69.444 flat angles C4'-P-C4' energy: -72.900 flat angles P-C4'-P energy: -55.392 tors. eta vs tors. theta energy: -87.792 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1019.906059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.906059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.971843 (E_RNA) where: Base-Base interactions energy: -682.612 where: short stacking energy: -296.179 Base-Backbone interact. energy: -1.772 local terms energy: -335.587882 where: bonds (distance) C4'-P energy: -67.456 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -69.760 flat angles P-C4'-P energy: -44.104 tors. eta vs tors. theta energy: -92.973 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -917.685999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.685999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.239051 (E_RNA) where: Base-Base interactions energy: -596.293 where: short stacking energy: -281.863 Base-Backbone interact. energy: -1.605 local terms energy: -320.340382 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -859.519274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.519274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.343721 (E_RNA) where: Base-Base interactions energy: -565.168 where: short stacking energy: -259.200 Base-Backbone interact. energy: -0.744 local terms energy: -294.431929 where: bonds (distance) C4'-P energy: -63.744 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -806.661323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.661323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.965425 (E_RNA) where: Base-Base interactions energy: -530.085 where: short stacking energy: -228.215 Base-Backbone interact. energy: -1.516 local terms energy: -277.364318 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -63.943 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -743.207597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.207597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.177040 (E_RNA) where: Base-Base interactions energy: -466.475 where: short stacking energy: -221.100 Base-Backbone interact. energy: 0.286 local terms energy: -277.988622 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -58.586 flat angles C4'-P-C4' energy: -64.541 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -57.302 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -724.339944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.339944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.935554 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -214.134 Base-Backbone interact. energy: 1.902 local terms energy: -294.938810 where: bonds (distance) C4'-P energy: -55.583 bonds (distance) P-C4' energy: -73.412 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -690.800801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.800801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.193314 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -186.457 Base-Backbone interact. energy: -1.522 local terms energy: -258.510348 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -579.199333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748288 (E_RNA) where: Base-Base interactions energy: -380.399 where: short stacking energy: -170.077 Base-Backbone interact. energy: 2.739 local terms energy: -205.087863 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -573.140595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.140595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.103603 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -144.709 Base-Backbone interact. energy: -3.273 local terms energy: -220.172631 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -23.932 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1047.849669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.849669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.371435 (E_RNA) where: Base-Base interactions energy: -706.645 where: short stacking energy: -326.152 Base-Backbone interact. energy: 2.554 local terms energy: -344.280848 where: bonds (distance) C4'-P energy: -62.207 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -69.980 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -93.317 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: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1029.637021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.470776 (E_RNA) where: Base-Base interactions energy: -705.558 where: short stacking energy: -295.641 Base-Backbone interact. energy: -1.655 local terms energy: -323.257410 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -73.264 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -90.685 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -907.803767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.803767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.075222 (E_RNA) where: Base-Base interactions energy: -581.335 where: short stacking energy: -274.070 Base-Backbone interact. energy: 0.691 local terms energy: -327.431624 where: bonds (distance) C4'-P energy: -59.599 bonds (distance) P-C4' energy: -68.016 flat angles C4'-P-C4' energy: -66.210 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -84.839 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -889.785084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.785084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.050990 (E_RNA) where: Base-Base interactions energy: -592.973 where: short stacking energy: -263.422 Base-Backbone interact. energy: -1.554 local terms energy: -295.523868 where: bonds (distance) C4'-P energy: -53.860 bonds (distance) P-C4' energy: -66.239 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -803.952006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.952006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.742321 (E_RNA) where: Base-Base interactions energy: -528.504 where: short stacking energy: -256.185 Base-Backbone interact. energy: -2.211 local terms energy: -274.026904 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -62.809 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -73.753 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: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -745.703425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.703425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.922152 (E_RNA) where: Base-Base interactions energy: -473.855 where: short stacking energy: -225.692 Base-Backbone interact. energy: -2.448 local terms energy: -269.619890 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -50.107 tors. eta vs tors. theta energy: -64.293 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -692.374103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.374103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.756731 (E_RNA) where: Base-Base interactions energy: -433.184 where: short stacking energy: -200.227 Base-Backbone interact. energy: -1.182 local terms energy: -258.391181 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -47.100 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: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -698.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.912120 (E_RNA) where: Base-Base interactions energy: -446.144 where: short stacking energy: -191.190 Base-Backbone interact. energy: -0.856 local terms energy: -251.912469 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -63.840 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -613.245204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.245204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.640591 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -177.202 Base-Backbone interact. energy: 0.437 local terms energy: -213.648332 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -623.386404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.386404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.979144 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -175.741 Base-Backbone interact. energy: 0.681 local terms energy: -235.931806 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1027.447436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.447436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.812300 (E_RNA) where: Base-Base interactions energy: -693.803 where: short stacking energy: -308.383 Base-Backbone interact. energy: 0.162 local terms energy: -334.171988 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -62.357 flat angles C4'-P-C4' energy: -75.725 flat angles P-C4'-P energy: -51.374 tors. eta vs tors. theta energy: -83.491 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1010.120751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.120751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.793270 (E_RNA) where: Base-Base interactions energy: -679.791 where: short stacking energy: -293.389 Base-Backbone interact. energy: 2.482 local terms energy: -333.485016 where: bonds (distance) C4'-P energy: -59.848 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -95.915 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: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -923.594619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.594619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.356292 (E_RNA) where: Base-Base interactions energy: -608.059 where: short stacking energy: -284.357 Base-Backbone interact. energy: -1.242 local terms energy: -315.054651 where: bonds (distance) C4'-P energy: -59.839 bonds (distance) P-C4' energy: -54.728 flat angles C4'-P-C4' energy: -70.878 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -85.998 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -903.014968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.014968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.146226 (E_RNA) where: Base-Base interactions energy: -594.271 where: short stacking energy: -259.400 Base-Backbone interact. energy: -0.920 local terms energy: -307.955062 where: bonds (distance) C4'-P energy: -65.319 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -68.150 flat angles P-C4'-P energy: -40.847 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -775.145198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.145198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.530355 (E_RNA) where: Base-Base interactions energy: -496.138 where: short stacking energy: -237.030 Base-Backbone interact. energy: -1.742 local terms energy: -277.650250 where: bonds (distance) C4'-P energy: -58.458 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -61.768 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -63.960 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -738.962506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.962506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.557092 (E_RNA) where: Base-Base interactions energy: -451.517 where: short stacking energy: -205.270 Base-Backbone interact. energy: 2.617 local terms energy: -290.657400 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -66.267 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -683.660738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.660738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.048347 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -195.036 Base-Backbone interact. energy: -0.922 local terms energy: -255.025059 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -58.009 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -681.386074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.386074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.581337 (E_RNA) where: Base-Base interactions energy: -470.524 where: short stacking energy: -186.929 Base-Backbone interact. energy: -1.725 local terms energy: -209.332869 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -576.537338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.537338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105359 (E_RNA) where: Base-Base interactions energy: -375.470 where: short stacking energy: -164.612 Base-Backbone interact. energy: -2.629 local terms energy: -199.005991 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -605.829557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.829557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.235268 (E_RNA) where: Base-Base interactions energy: -379.885 where: short stacking energy: -152.310 Base-Backbone interact. energy: -1.184 local terms energy: -225.166438 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1034.111286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.111286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.339612 (E_RNA) where: Base-Base interactions energy: -700.026 where: short stacking energy: -290.867 Base-Backbone interact. energy: -1.069 local terms energy: -333.244011 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -54.301 tors. eta vs tors. theta energy: -89.078 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -992.146443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.146443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.476524 (E_RNA) where: Base-Base interactions energy: -655.097 where: short stacking energy: -294.216 Base-Backbone interact. energy: -0.749 local terms energy: -336.629974 where: bonds (distance) C4'-P energy: -67.257 bonds (distance) P-C4' energy: -66.375 flat angles C4'-P-C4' energy: -67.636 flat angles P-C4'-P energy: -49.356 tors. eta vs tors. theta energy: -86.005 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -893.019874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.019874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.520608 (E_RNA) where: Base-Base interactions energy: -563.659 where: short stacking energy: -273.390 Base-Backbone interact. energy: -1.762 local terms energy: -328.099849 where: bonds (distance) C4'-P energy: -61.293 bonds (distance) P-C4' energy: -71.130 flat angles C4'-P-C4' energy: -72.037 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -71.139 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: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -916.551795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.551795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.719281 (E_RNA) where: Base-Base interactions energy: -587.460 where: short stacking energy: -278.887 Base-Backbone interact. energy: -0.337 local terms energy: -328.921628 where: bonds (distance) C4'-P energy: -71.612 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -83.066 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -768.619861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.619861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.437246 (E_RNA) where: Base-Base interactions energy: -488.240 where: short stacking energy: -244.202 Base-Backbone interact. energy: -0.642 local terms energy: -280.554684 where: bonds (distance) C4'-P energy: -66.249 bonds (distance) P-C4' energy: -59.745 flat angles C4'-P-C4' energy: -60.407 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -63.967 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -743.135475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.135475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.691901 (E_RNA) where: Base-Base interactions energy: -478.563 where: short stacking energy: -233.645 Base-Backbone interact. energy: 0.402 local terms energy: -265.530896 where: bonds (distance) C4'-P energy: -64.659 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -53.122 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -58.595 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -711.827188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.827188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.204075 (E_RNA) where: Base-Base interactions energy: -471.245 where: short stacking energy: -205.915 Base-Backbone interact. energy: -1.081 local terms energy: -239.878384 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -641.649197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.649197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.250266 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -178.211 Base-Backbone interact. energy: 1.032 local terms energy: -232.906938 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -50.302 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -36.311 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: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -618.174166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.174166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.525358 (E_RNA) where: Base-Base interactions energy: -376.386 where: short stacking energy: -188.159 Base-Backbone interact. energy: -1.106 local terms energy: -241.033643 where: bonds (distance) C4'-P energy: -49.634 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -590.398872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.398872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584856 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -164.204 Base-Backbone interact. energy: 6.565 local terms energy: -223.933898 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -52.137 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1038.961733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.961733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.215066 (E_RNA) where: Base-Base interactions energy: -693.881 where: short stacking energy: -335.260 Base-Backbone interact. energy: 0.553 local terms energy: -345.886375 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -68.980 flat angles C4'-P-C4' energy: -76.114 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -98.701 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1009.155260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.155260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.520325 (E_RNA) where: Base-Base interactions energy: -692.097 where: short stacking energy: -304.951 Base-Backbone interact. energy: -0.861 local terms energy: -316.562403 where: bonds (distance) C4'-P energy: -59.555 bonds (distance) P-C4' energy: -61.243 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -43.816 tors. eta vs tors. theta energy: -86.254 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -925.795539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.795539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.267213 (E_RNA) where: Base-Base interactions energy: -608.520 where: short stacking energy: -287.293 Base-Backbone interact. energy: 0.542 local terms energy: -318.289605 where: bonds (distance) C4'-P energy: -55.022 bonds (distance) P-C4' energy: -61.067 flat angles C4'-P-C4' energy: -69.028 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -80.834 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -900.217080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.217080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.050891 (E_RNA) where: Base-Base interactions energy: -595.667 where: short stacking energy: -275.047 Base-Backbone interact. energy: 3.396 local terms energy: -308.779932 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -79.979 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -785.390872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.390872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.109443 (E_RNA) where: Base-Base interactions energy: -504.478 where: short stacking energy: -246.903 Base-Backbone interact. energy: -1.307 local terms energy: -280.324780 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -55.819 flat angles C4'-P-C4' energy: -62.679 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -67.120 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -752.012434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.012434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.338114 (E_RNA) where: Base-Base interactions energy: -467.085 where: short stacking energy: -224.130 Base-Backbone interact. energy: -1.829 local terms energy: -283.424268 where: bonds (distance) C4'-P energy: -68.097 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -661.797898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.797898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.200879 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -196.842 Base-Backbone interact. energy: 0.061 local terms energy: -257.427856 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -668.998104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.998104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.560734 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -194.158 Base-Backbone interact. energy: -0.531 local terms energy: -247.112858 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -53.559 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -54.882 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -599.845165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.845165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.114174 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -189.786 Base-Backbone interact. energy: 3.905 local terms energy: -207.771054 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -63.047 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -547.922861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.922861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648401 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -152.217 Base-Backbone interact. energy: 1.967 local terms energy: -193.679846 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -50.907 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -32.007 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1016.172592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.172592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.674576 (E_RNA) where: Base-Base interactions energy: -681.991 where: short stacking energy: -309.505 Base-Backbone interact. energy: -0.733 local terms energy: -333.950685 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -62.169 flat angles C4'-P-C4' energy: -74.425 flat angles P-C4'-P energy: -44.787 tors. eta vs tors. theta energy: -97.254 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1009.054050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.054050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.527116 (E_RNA) where: Base-Base interactions energy: -664.585 where: short stacking energy: -306.497 Base-Backbone interact. energy: -1.092 local terms energy: -343.850660 where: bonds (distance) C4'-P energy: -66.925 bonds (distance) P-C4' energy: -68.223 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -91.829 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -919.636927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.636927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.060599 (E_RNA) where: Base-Base interactions energy: -608.034 where: short stacking energy: -275.218 Base-Backbone interact. energy: -0.912 local terms energy: -311.114513 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -69.955 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -71.908 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -880.348428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.348428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.723101 (E_RNA) where: Base-Base interactions energy: -576.294 where: short stacking energy: -290.039 Base-Backbone interact. energy: 0.884 local terms energy: -305.312880 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -55.475 flat angles C4'-P-C4' energy: -75.393 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -800.192650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.192650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.120272 (E_RNA) where: Base-Base interactions energy: -512.522 where: short stacking energy: -234.456 Base-Backbone interact. energy: -0.475 local terms energy: -288.123322 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -65.222 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -65.352 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -730.821166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.821166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.119561 (E_RNA) where: Base-Base interactions energy: -458.654 where: short stacking energy: -215.320 Base-Backbone interact. energy: -1.942 local terms energy: -270.523479 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -63.008 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -683.618405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.618405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.305341 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -208.692 Base-Backbone interact. energy: -0.990 local terms energy: -259.382831 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -41.301 tors. eta vs tors. theta energy: -55.644 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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -694.373260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.373260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.890094 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -203.007 Base-Backbone interact. energy: 1.160 local terms energy: -254.455624 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -56.346 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -594.610719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.610719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006831 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -172.271 Base-Backbone interact. energy: -1.244 local terms energy: -230.603743 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -559.233280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443459 (E_RNA) where: Base-Base interactions energy: -339.702 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.601 local terms energy: -220.141152 where: bonds (distance) C4'-P energy: -61.105 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -24.531 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1025.164770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.164770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.250334 (E_RNA) where: Base-Base interactions energy: -686.239 where: short stacking energy: -314.571 Base-Backbone interact. energy: -0.334 local terms energy: -338.677722 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -73.542 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -99.319 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -982.861548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.861548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.932829 (E_RNA) where: Base-Base interactions energy: -663.733 where: short stacking energy: -304.112 Base-Backbone interact. energy: 1.096 local terms energy: -320.295748 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -66.604 flat angles P-C4'-P energy: -50.362 tors. eta vs tors. theta energy: -86.487 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -933.296135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.296135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.375270 (E_RNA) where: Base-Base interactions energy: -621.272 where: short stacking energy: -278.646 Base-Backbone interact. energy: -0.617 local terms energy: -311.486712 where: bonds (distance) C4'-P energy: -68.518 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -88.211 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -875.421719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.421719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.071363 (E_RNA) where: Base-Base interactions energy: -568.385 where: short stacking energy: -274.160 Base-Backbone interact. energy: -1.296 local terms energy: -306.390739 where: bonds (distance) C4'-P energy: -53.597 bonds (distance) P-C4' energy: -64.649 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -47.514 tors. eta vs tors. theta energy: -83.428 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -824.798723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.798723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.417998 (E_RNA) where: Base-Base interactions energy: -519.830 where: short stacking energy: -245.327 Base-Backbone interact. energy: -1.165 local terms energy: -304.423512 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -66.353 flat angles C4'-P-C4' energy: -62.715 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -696.845788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.845788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.390333 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -212.470 Base-Backbone interact. energy: -0.736 local terms energy: -254.164164 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -56.270 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -741.833199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.833199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.437546 (E_RNA) where: Base-Base interactions energy: -480.596 where: short stacking energy: -206.275 Base-Backbone interact. energy: 3.315 local terms energy: -265.156829 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -47.646 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -638.796252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.796252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.955627 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -195.282 Base-Backbone interact. energy: -0.378 local terms energy: -257.560781 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -44.166 tors. eta vs tors. theta energy: -54.784 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -597.997514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.086126 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -191.213 Base-Backbone interact. energy: 2.036 local terms energy: -237.457326 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -55.236 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -44.777 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -570.283533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.198770 (E_RNA) where: Base-Base interactions energy: -360.987 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.911 local terms energy: -209.300960 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -66.425 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -28.320 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: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1018.025331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.025331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.311271 (E_RNA) where: Base-Base interactions energy: -670.094 where: short stacking energy: -306.727 Base-Backbone interact. energy: -1.262 local terms energy: -346.955102 where: bonds (distance) C4'-P energy: -67.676 bonds (distance) P-C4' energy: -62.599 flat angles C4'-P-C4' energy: -73.374 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -98.985 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1008.863828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.863828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.309219 (E_RNA) where: Base-Base interactions energy: -670.810 where: short stacking energy: -308.890 Base-Backbone interact. energy: -0.904 local terms energy: -337.595999 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -63.342 flat angles C4'-P-C4' energy: -69.047 flat angles P-C4'-P energy: -54.029 tors. eta vs tors. theta energy: -91.514 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -919.491483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.491483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.040539 (E_RNA) where: Base-Base interactions energy: -597.283 where: short stacking energy: -277.018 Base-Backbone interact. energy: -1.860 local terms energy: -320.897175 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -68.890 flat angles P-C4'-P energy: -45.220 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -866.606086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.606086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.030341 (E_RNA) where: Base-Base interactions energy: -550.746 where: short stacking energy: -230.080 Base-Backbone interact. energy: -3.726 local terms energy: -312.558425 where: bonds (distance) C4'-P energy: -65.129 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -39.689 tors. eta vs tors. theta energy: -70.730 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -790.972505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.972505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.444735 (E_RNA) where: Base-Base interactions energy: -524.726 where: short stacking energy: -233.158 Base-Backbone interact. energy: 3.731 local terms energy: -270.450074 where: bonds (distance) C4'-P energy: -52.198 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -62.542 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -63.799 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: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -679.627140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.627140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.769487 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -202.819 Base-Backbone interact. energy: -1.327 local terms energy: -253.437173 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -52.836 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -728.233647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.233647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.435234 (E_RNA) where: Base-Base interactions energy: -459.326 where: short stacking energy: -220.846 Base-Backbone interact. energy: -0.411 local terms energy: -268.698277 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -60.674 flat angles P-C4'-P energy: -37.925 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -641.051999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.051999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.291353 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -187.509 Base-Backbone interact. energy: 0.665 local terms energy: -230.921980 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -67.803 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -571.198631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580347 (E_RNA) where: Base-Base interactions energy: -364.945 where: short stacking energy: -173.174 Base-Backbone interact. energy: 1.274 local terms energy: -207.908730 where: bonds (distance) C4'-P energy: -49.456 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -578.421038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919358 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -160.052 Base-Backbone interact. energy: 1.609 local terms energy: -206.014297 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1026.587670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.587670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.943833 (E_RNA) where: Base-Base interactions energy: -674.816 where: short stacking energy: -316.605 Base-Backbone interact. energy: -1.892 local terms energy: -350.235366 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -66.791 flat angles C4'-P-C4' energy: -74.156 flat angles P-C4'-P energy: -53.318 tors. eta vs tors. theta energy: -93.503 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1014.576699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.576699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.846580 (E_RNA) where: Base-Base interactions energy: -680.389 where: short stacking energy: -307.231 Base-Backbone interact. energy: -1.250 local terms energy: -333.208266 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -66.022 flat angles C4'-P-C4' energy: -72.564 flat angles P-C4'-P energy: -47.675 tors. eta vs tors. theta energy: -95.333 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -927.467770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.467770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.022758 (E_RNA) where: Base-Base interactions energy: -600.260 where: short stacking energy: -262.256 Base-Backbone interact. energy: -0.563 local terms energy: -327.200205 where: bonds (distance) C4'-P energy: -60.454 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -78.151 flat angles P-C4'-P energy: -48.612 tors. eta vs tors. theta energy: -78.777 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -845.130139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.130139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.104340 (E_RNA) where: Base-Base interactions energy: -560.434 where: short stacking energy: -241.763 Base-Backbone interact. energy: -0.896 local terms energy: -284.773996 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -64.041 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -72.180 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: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -793.372468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.372468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.714138 (E_RNA) where: Base-Base interactions energy: -502.834 where: short stacking energy: -243.166 Base-Backbone interact. energy: -0.533 local terms energy: -290.346657 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -64.239 flat angles C4'-P-C4' energy: -65.240 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -65.053 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -750.178416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.178416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.484837 (E_RNA) where: Base-Base interactions energy: -486.650 where: short stacking energy: -228.217 Base-Backbone interact. energy: -1.058 local terms energy: -262.776445 where: bonds (distance) C4'-P energy: -59.221 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -42.921 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -746.941573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.941573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.362636 (E_RNA) where: Base-Base interactions energy: -465.807 where: short stacking energy: -222.830 Base-Backbone interact. energy: -1.959 local terms energy: -279.596534 where: bonds (distance) C4'-P energy: -65.261 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -68.436 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -647.657493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.657493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.418247 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -195.335 Base-Backbone interact. energy: 0.706 local terms energy: -260.641752 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -587.368489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783892 (E_RNA) where: Base-Base interactions energy: -359.688 where: short stacking energy: -160.319 Base-Backbone interact. energy: -1.074 local terms energy: -227.022149 where: bonds (distance) C4'-P energy: -55.851 bonds (distance) P-C4' energy: -57.027 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -599.588387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.588387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740399 (E_RNA) where: Base-Base interactions energy: -360.216 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.928 local terms energy: -238.596344 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1019.251914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.251914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.680909 (E_RNA) where: Base-Base interactions energy: -676.343 where: short stacking energy: -302.377 Base-Backbone interact. energy: -1.070 local terms energy: -342.267934 where: bonds (distance) C4'-P energy: -69.412 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -73.494 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -97.367 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1019.887292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.887292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.002792 (E_RNA) where: Base-Base interactions energy: -669.947 where: short stacking energy: -323.281 Base-Backbone interact. energy: -0.300 local terms energy: -349.755981 where: bonds (distance) C4'-P energy: -63.841 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -79.542 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -96.627 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -916.328595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.328595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.386575 (E_RNA) where: Base-Base interactions energy: -595.499 where: short stacking energy: -278.385 Base-Backbone interact. energy: 1.997 local terms energy: -322.884061 where: bonds (distance) C4'-P energy: -60.500 bonds (distance) P-C4' energy: -70.115 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -51.309 tors. eta vs tors. theta energy: -79.003 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -840.040813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.040813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.197871 (E_RNA) where: Base-Base interactions energy: -553.994 where: short stacking energy: -247.551 Base-Backbone interact. energy: -0.671 local terms energy: -285.533008 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -68.347 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -794.973418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.973418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.036489 (E_RNA) where: Base-Base interactions energy: -502.293 where: short stacking energy: -238.839 Base-Backbone interact. energy: 0.458 local terms energy: -294.201216 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -63.427 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: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -803.140065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.140065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.253604 (E_RNA) where: Base-Base interactions energy: -531.156 where: short stacking energy: -239.432 Base-Backbone interact. energy: 0.175 local terms energy: -272.272389 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -72.871 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -723.211940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.211940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.646274 (E_RNA) where: Base-Base interactions energy: -451.862 where: short stacking energy: -213.006 Base-Backbone interact. energy: -1.199 local terms energy: -270.584559 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -57.835 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -60.432 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -635.421602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.421602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.313873 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -185.157 Base-Backbone interact. energy: 0.240 local terms energy: -230.258628 where: bonds (distance) C4'-P energy: -48.114 bonds (distance) P-C4' energy: -59.257 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -39.741 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -587.717235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915210 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.696 local terms energy: -199.943202 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -540.272471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.272471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732892 (E_RNA) where: Base-Base interactions energy: -342.681 where: short stacking energy: -135.419 Base-Backbone interact. energy: -2.188 local terms energy: -195.863968 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1029.753973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.753973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.945546 (E_RNA) where: Base-Base interactions energy: -674.719 where: short stacking energy: -326.395 Base-Backbone interact. energy: -1.313 local terms energy: -353.913021 where: bonds (distance) C4'-P energy: -63.890 bonds (distance) P-C4' energy: -69.882 flat angles C4'-P-C4' energy: -72.103 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -98.054 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1020.164476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.164476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.460674 (E_RNA) where: Base-Base interactions energy: -677.563 where: short stacking energy: -319.412 Base-Backbone interact. energy: -1.315 local terms energy: -341.583425 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -74.591 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -99.901 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -915.069871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.069871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.545722 (E_RNA) where: Base-Base interactions energy: -606.617 where: short stacking energy: -287.070 Base-Backbone interact. energy: -0.184 local terms energy: -308.744364 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -67.012 flat angles P-C4'-P energy: -51.415 tors. eta vs tors. theta energy: -78.467 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -848.361454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.361454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.522226 (E_RNA) where: Base-Base interactions energy: -560.088 where: short stacking energy: -257.970 Base-Backbone interact. energy: -1.290 local terms energy: -287.144730 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -66.412 flat angles C4'-P-C4' energy: -59.442 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -792.891284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.891284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.541370 (E_RNA) where: Base-Base interactions energy: -523.001 where: short stacking energy: -231.914 Base-Backbone interact. energy: -0.443 local terms energy: -270.097816 where: bonds (distance) C4'-P energy: -52.800 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -56.460 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -755.875431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.875431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.384268 (E_RNA) where: Base-Base interactions energy: -500.293 where: short stacking energy: -224.197 Base-Backbone interact. energy: -1.109 local terms energy: -254.982368 where: bonds (distance) C4'-P energy: -42.789 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -58.265 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -711.063714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.063714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.833188 (E_RNA) where: Base-Base interactions energy: -465.449 where: short stacking energy: -218.115 Base-Backbone interact. energy: -0.750 local terms energy: -246.634425 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -614.672706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.672706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.058228 (E_RNA) where: Base-Base interactions energy: -377.378 where: short stacking energy: -170.377 Base-Backbone interact. energy: -0.733 local terms energy: -239.946513 where: bonds (distance) C4'-P energy: -54.607 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -54.948 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -606.855694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.443592 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -175.399 Base-Backbone interact. energy: -1.306 local terms energy: -207.106878 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -564.064595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563249 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -159.371 Base-Backbone interact. energy: -1.407 local terms energy: -219.862847 where: bonds (distance) C4'-P energy: -55.341 bonds (distance) P-C4' energy: -55.668 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1042.747221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.747221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.183569 (E_RNA) where: Base-Base interactions energy: -698.328 where: short stacking energy: -323.208 Base-Backbone interact. energy: -1.796 local terms energy: -343.060143 where: bonds (distance) C4'-P energy: -62.189 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -72.203 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -97.129 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1012.098140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.098140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.350990 (E_RNA) where: Base-Base interactions energy: -678.654 where: short stacking energy: -336.210 Base-Backbone interact. energy: -0.460 local terms energy: -333.236660 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -62.515 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -104.670 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -946.817817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.817817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.151038 (E_RNA) where: Base-Base interactions energy: -626.764 where: short stacking energy: -291.655 Base-Backbone interact. energy: -1.808 local terms energy: -318.579003 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -71.331 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -868.612825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.612825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.825411 (E_RNA) where: Base-Base interactions energy: -561.821 where: short stacking energy: -253.884 Base-Backbone interact. energy: 1.959 local terms energy: -308.963723 where: bonds (distance) C4'-P energy: -60.967 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -73.281 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -73.063 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -791.502497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.502497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.662612 (E_RNA) where: Base-Base interactions energy: -500.303 where: short stacking energy: -228.163 Base-Backbone interact. energy: -0.192 local terms energy: -291.167392 where: bonds (distance) C4'-P energy: -64.991 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -734.651186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.651186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.876748 (E_RNA) where: Base-Base interactions energy: -468.548 where: short stacking energy: -211.773 Base-Backbone interact. energy: -3.562 local terms energy: -262.766733 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -58.630 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -690.636156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.636156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.786605 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -194.192 Base-Backbone interact. energy: 0.794 local terms energy: -275.940863 where: bonds (distance) C4'-P energy: -63.142 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -64.488 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -53.121 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -611.263063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.263063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.956123 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -169.137 Base-Backbone interact. energy: 1.404 local terms energy: -243.270546 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -64.582 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -581.981733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308352 (E_RNA) where: Base-Base interactions energy: -353.421 where: short stacking energy: -154.255 Base-Backbone interact. energy: 0.186 local terms energy: -229.073818 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -566.520534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.520534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.694052 (E_RNA) where: Base-Base interactions energy: -352.173 where: short stacking energy: -151.196 Base-Backbone interact. energy: -1.725 local terms energy: -212.795548 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -67.937 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -25.058 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1033.909879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.909879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.008936 (E_RNA) where: Base-Base interactions energy: -680.161 where: short stacking energy: -315.006 Base-Backbone interact. energy: -0.917 local terms energy: -352.931438 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -71.625 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -98.929 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1011.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.316957 (E_RNA) where: Base-Base interactions energy: -654.609 where: short stacking energy: -313.304 Base-Backbone interact. energy: -0.680 local terms energy: -357.027781 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -67.454 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -48.179 tors. eta vs tors. theta energy: -100.421 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -935.635509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.635509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.705985 (E_RNA) where: Base-Base interactions energy: -608.492 where: short stacking energy: -274.817 Base-Backbone interact. energy: 0.835 local terms energy: -328.049759 where: bonds (distance) C4'-P energy: -58.296 bonds (distance) P-C4' energy: -71.056 flat angles C4'-P-C4' energy: -73.171 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -868.189233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.189233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.722244 (E_RNA) where: Base-Base interactions energy: -570.341 where: short stacking energy: -261.738 Base-Backbone interact. energy: -1.528 local terms energy: -296.852915 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -77.883 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -809.246067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.246067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.602629 (E_RNA) where: Base-Base interactions energy: -515.300 where: short stacking energy: -245.159 Base-Backbone interact. energy: -1.430 local terms energy: -292.873347 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -730.097867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.097867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.390936 (E_RNA) where: Base-Base interactions energy: -482.188 where: short stacking energy: -217.701 Base-Backbone interact. energy: -0.297 local terms energy: -247.906098 where: bonds (distance) C4'-P energy: -36.881 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -62.102 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -690.203474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.203474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.455023 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -204.238 Base-Backbone interact. energy: 0.180 local terms energy: -260.635629 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -55.190 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -631.650884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.650884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.635669 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -183.068 Base-Backbone interact. energy: -0.216 local terms energy: -229.777471 where: bonds (distance) C4'-P energy: -52.535 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -42.657 tors. eta vs tors. theta energy: -29.350 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -603.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328154 (E_RNA) where: Base-Base interactions energy: -377.676 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.415 local terms energy: -226.237115 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -543.802616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.802616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.304988 (E_RNA) where: Base-Base interactions energy: -347.236 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.097 local terms energy: -196.971833 where: bonds (distance) C4'-P energy: -50.400 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1013.561565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.561565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.112568 (E_RNA) where: Base-Base interactions energy: -679.858 where: short stacking energy: -317.308 Base-Backbone interact. energy: -0.936 local terms energy: -333.319192 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -50.138 tors. eta vs tors. theta energy: -97.132 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -992.006265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.006265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.266846 (E_RNA) where: Base-Base interactions energy: -656.346 where: short stacking energy: -313.933 Base-Backbone interact. energy: -0.819 local terms energy: -335.102251 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -62.328 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -100.593 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -935.845618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.845618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.150009 (E_RNA) where: Base-Base interactions energy: -624.379 where: short stacking energy: -291.718 Base-Backbone interact. energy: -0.687 local terms energy: -311.083425 where: bonds (distance) C4'-P energy: -58.358 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -68.805 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -83.226 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -867.857364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.857364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.021286 (E_RNA) where: Base-Base interactions energy: -544.798 where: short stacking energy: -253.342 Base-Backbone interact. energy: -1.540 local terms energy: -321.684017 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -79.037 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -785.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.824484 (E_RNA) where: Base-Base interactions energy: -508.950 where: short stacking energy: -240.997 Base-Backbone interact. energy: -1.556 local terms energy: -275.317832 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -762.291699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.291699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.498916 (E_RNA) where: Base-Base interactions energy: -495.650 where: short stacking energy: -220.702 Base-Backbone interact. energy: -1.105 local terms energy: -265.743897 where: bonds (distance) C4'-P energy: -53.172 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -672.188865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.188865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.130133 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -201.647 Base-Backbone interact. energy: 0.222 local terms energy: -256.341354 where: bonds (distance) C4'-P energy: -55.586 bonds (distance) P-C4' energy: -59.782 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -49.030 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: 436 Temperature: 1.250000 Total energy: -633.183770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.183770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.066790 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -179.979 Base-Backbone interact. energy: -1.898 local terms energy: -248.065887 where: bonds (distance) C4'-P energy: -62.186 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -595.084587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732035 (E_RNA) where: Base-Base interactions energy: -349.775 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.970 local terms energy: -244.987322 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -63.824 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -42.316 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -553.205990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394665 (E_RNA) where: Base-Base interactions energy: -345.402 where: short stacking energy: -143.495 Base-Backbone interact. energy: -1.457 local terms energy: -207.536571 where: bonds (distance) C4'-P energy: -50.997 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -29.665 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1023.798025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.798025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.227711 (E_RNA) where: Base-Base interactions energy: -682.736 where: short stacking energy: -323.070 Base-Backbone interact. energy: -0.375 local terms energy: -341.117331 where: bonds (distance) C4'-P energy: -62.581 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -74.073 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -100.264 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: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1003.820263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.820263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.854961 (E_RNA) where: Base-Base interactions energy: -688.043 where: short stacking energy: -322.289 Base-Backbone interact. energy: -0.314 local terms energy: -315.497234 where: bonds (distance) C4'-P energy: -65.895 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -42.506 tors. eta vs tors. theta energy: -84.611 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -911.291493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.291493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.512346 (E_RNA) where: Base-Base interactions energy: -593.799 where: short stacking energy: -267.584 Base-Backbone interact. energy: -1.651 local terms energy: -316.062988 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -70.722 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -85.359 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -881.936623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.936623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.575025 (E_RNA) where: Base-Base interactions energy: -573.097 where: short stacking energy: -243.870 Base-Backbone interact. energy: -2.044 local terms energy: -307.434018 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -71.009 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -797.843867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.843867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.321077 (E_RNA) where: Base-Base interactions energy: -511.904 where: short stacking energy: -233.809 Base-Backbone interact. energy: -1.639 local terms energy: -284.777963 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -65.001 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -39.540 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -731.216186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.216186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.502512 (E_RNA) where: Base-Base interactions energy: -460.352 where: short stacking energy: -201.416 Base-Backbone interact. energy: 1.839 local terms energy: -272.989464 where: bonds (distance) C4'-P energy: -53.703 bonds (distance) P-C4' energy: -61.659 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -38.123 tors. eta vs tors. theta energy: -57.508 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -688.732887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.732887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.669685 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -208.412 Base-Backbone interact. energy: -0.690 local terms energy: -248.466017 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -52.957 flat angles C4'-P-C4' energy: -49.726 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -50.772 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: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -611.596184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.014986 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -189.243 Base-Backbone interact. energy: 0.032 local terms energy: -212.299299 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -595.142863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.642417 (E_RNA) where: Base-Base interactions energy: -364.513 where: short stacking energy: -160.961 Base-Backbone interact. energy: -1.973 local terms energy: -229.155804 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -35.526 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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -538.018259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.018259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.502310 (E_RNA) where: Base-Base interactions energy: -320.375 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.284 local terms energy: -217.843355 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -31.161 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1012.649615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.649615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.921593 (E_RNA) where: Base-Base interactions energy: -663.581 where: short stacking energy: -296.587 Base-Backbone interact. energy: -0.603 local terms energy: -348.737279 where: bonds (distance) C4'-P energy: -63.355 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -75.278 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -90.896 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1007.754568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.754568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.413972 (E_RNA) where: Base-Base interactions energy: -678.140 where: short stacking energy: -326.831 Base-Backbone interact. energy: 1.955 local terms energy: -332.229835 where: bonds (distance) C4'-P energy: -53.161 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -72.362 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -91.695 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -924.602898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.602898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.260296 (E_RNA) where: Base-Base interactions energy: -621.000 where: short stacking energy: -289.201 Base-Backbone interact. energy: -0.170 local terms energy: -304.089845 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -55.794 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -40.625 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -892.168929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.168929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.840638 (E_RNA) where: Base-Base interactions energy: -595.498 where: short stacking energy: -257.333 Base-Backbone interact. energy: 2.830 local terms energy: -300.172166 where: bonds (distance) C4'-P energy: -53.218 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -70.496 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -80.415 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: 438 Temperature: 1.100000 Total energy: -787.996359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.996359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.643867 (E_RNA) where: Base-Base interactions energy: -491.304 where: short stacking energy: -228.311 Base-Backbone interact. energy: -0.585 local terms energy: -296.754346 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -68.185 flat angles C4'-P-C4' energy: -57.677 flat angles P-C4'-P energy: -45.428 tors. eta vs tors. theta energy: -61.036 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: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -760.036539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.036539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.089731 (E_RNA) where: Base-Base interactions energy: -493.608 where: short stacking energy: -231.576 Base-Backbone interact. energy: -0.680 local terms energy: -266.801960 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -61.560 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: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -702.911126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.911126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.069176 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -203.337 Base-Backbone interact. energy: -0.146 local terms energy: -257.497505 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -58.454 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -625.636993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.636993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.165221 (E_RNA) where: Base-Base interactions energy: -387.323 where: short stacking energy: -168.744 Base-Backbone interact. energy: 0.981 local terms energy: -239.823493 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -51.184 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -42.980 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -574.701179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.701179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.656916 (E_RNA) where: Base-Base interactions energy: -357.326 where: short stacking energy: -152.626 Base-Backbone interact. energy: 1.209 local terms energy: -219.539461 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -547.179238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602514 (E_RNA) where: Base-Base interactions energy: -351.455 where: short stacking energy: -166.116 Base-Backbone interact. energy: -1.123 local terms energy: -195.025095 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -49.522 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1020.331109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.046552 (E_RNA) where: Base-Base interactions energy: -665.534 where: short stacking energy: -306.521 Base-Backbone interact. energy: -0.772 local terms energy: -354.740022 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -70.321 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -47.744 tors. eta vs tors. theta energy: -94.041 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1004.348982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.348982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.070426 (E_RNA) where: Base-Base interactions energy: -669.654 where: short stacking energy: -314.153 Base-Backbone interact. energy: -0.461 local terms energy: -334.955446 where: bonds (distance) C4'-P energy: -61.393 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -75.334 flat angles P-C4'-P energy: -49.384 tors. eta vs tors. theta energy: -90.261 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -949.793365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.793365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.725545 (E_RNA) where: Base-Base interactions energy: -621.092 where: short stacking energy: -294.885 Base-Backbone interact. energy: -0.825 local terms energy: -328.808313 where: bonds (distance) C4'-P energy: -63.855 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -73.892 flat angles P-C4'-P energy: -44.682 tors. eta vs tors. theta energy: -89.722 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: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -891.507698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.507698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.439379 (E_RNA) where: Base-Base interactions energy: -579.540 where: short stacking energy: -265.551 Base-Backbone interact. energy: -1.843 local terms energy: -311.056506 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -49.249 tors. eta vs tors. theta energy: -87.321 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -768.924702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.924702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.298789 (E_RNA) where: Base-Base interactions energy: -482.198 where: short stacking energy: -219.340 Base-Backbone interact. energy: -0.738 local terms energy: -286.363482 where: bonds (distance) C4'-P energy: -63.090 bonds (distance) P-C4' energy: -60.175 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -41.902 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -747.663736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.663736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.337700 (E_RNA) where: Base-Base interactions energy: -464.305 where: short stacking energy: -215.676 Base-Backbone interact. energy: -0.820 local terms energy: -283.212193 where: bonds (distance) C4'-P energy: -61.504 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -61.573 flat angles P-C4'-P energy: -38.736 tors. eta vs tors. theta energy: -59.317 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -660.567644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.567644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.842013 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -181.581 Base-Backbone interact. energy: -2.453 local terms energy: -239.081056 where: bonds (distance) C4'-P energy: -49.966 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -629.615077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.615077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.838624 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -201.347 Base-Backbone interact. energy: -0.370 local terms energy: -228.956088 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -58.793 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -37.248 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -615.500984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.500984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.709453 (E_RNA) where: Base-Base interactions energy: -387.814 where: short stacking energy: -172.253 Base-Backbone interact. energy: -1.701 local terms energy: -226.194453 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -542.465245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.465245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.882021 (E_RNA) where: Base-Base interactions energy: -351.515 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.843 local terms energy: -190.524499 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -39.656 tors. eta vs tors. theta energy: -20.710 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1034.235842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.235842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.361425 (E_RNA) where: Base-Base interactions energy: -675.576 where: short stacking energy: -331.016 Base-Backbone interact. energy: -1.058 local terms energy: -357.727475 where: bonds (distance) C4'-P energy: -69.715 bonds (distance) P-C4' energy: -67.494 flat angles C4'-P-C4' energy: -73.590 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -99.096 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1022.744761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.744761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.871152 (E_RNA) where: Base-Base interactions energy: -688.820 where: short stacking energy: -305.897 Base-Backbone interact. energy: -0.586 local terms energy: -333.464756 where: bonds (distance) C4'-P energy: -63.685 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -77.883 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -88.728 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -923.127568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.127568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.795888 (E_RNA) where: Base-Base interactions energy: -604.866 where: short stacking energy: -289.216 Base-Backbone interact. energy: -1.066 local terms energy: -317.863604 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -66.427 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -92.061 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -889.412828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.412828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.773544 (E_RNA) where: Base-Base interactions energy: -594.124 where: short stacking energy: -275.489 Base-Backbone interact. energy: -1.971 local terms energy: -293.678285 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -786.263165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.263165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.745809 (E_RNA) where: Base-Base interactions energy: -511.466 where: short stacking energy: -234.780 Base-Backbone interact. energy: -0.507 local terms energy: -274.772160 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -57.457 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -41.557 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -731.255613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.255613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.673305 (E_RNA) where: Base-Base interactions energy: -464.649 where: short stacking energy: -212.779 Base-Backbone interact. energy: -0.725 local terms energy: -266.299228 where: bonds (distance) C4'-P energy: -62.598 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -676.324947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.324947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.597874 (E_RNA) where: Base-Base interactions energy: -448.869 where: short stacking energy: -201.819 Base-Backbone interact. energy: 1.184 local terms energy: -228.912466 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -54.354 flat angles C4'-P-C4' energy: -60.871 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -609.607596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.607596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953400 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -165.137 Base-Backbone interact. energy: 0.474 local terms energy: -241.152428 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -589.223242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.223242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.800346 (E_RNA) where: Base-Base interactions energy: -354.091 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.666 local terms energy: -235.042808 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -552.909916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.909916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327290 (E_RNA) where: Base-Base interactions energy: -340.853 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.197 local terms energy: -216.277095 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1029.257475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.257475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.412006 (E_RNA) where: Base-Base interactions energy: -690.402 where: short stacking energy: -321.499 Base-Backbone interact. energy: -0.934 local terms energy: -338.075858 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -99.286 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -977.456609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.456609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.152261 (E_RNA) where: Base-Base interactions energy: -640.539 where: short stacking energy: -302.292 Base-Backbone interact. energy: -1.011 local terms energy: -336.602114 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -68.193 flat angles C4'-P-C4' energy: -75.292 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -93.295 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -972.188550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.188550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.433089 (E_RNA) where: Base-Base interactions energy: -649.098 where: short stacking energy: -295.980 Base-Backbone interact. energy: -0.596 local terms energy: -322.739905 where: bonds (distance) C4'-P energy: -58.320 bonds (distance) P-C4' energy: -61.524 flat angles C4'-P-C4' energy: -66.252 flat angles P-C4'-P energy: -49.738 tors. eta vs tors. theta energy: -86.906 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -845.497903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.497903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.792254 (E_RNA) where: Base-Base interactions energy: -542.959 where: short stacking energy: -254.724 Base-Backbone interact. energy: -0.112 local terms energy: -302.721205 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -62.172 flat angles C4'-P-C4' energy: -59.420 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -850.452590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.452590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.345641 (E_RNA) where: Base-Base interactions energy: -562.737 where: short stacking energy: -245.796 Base-Backbone interact. energy: -2.342 local terms energy: -286.266960 where: bonds (distance) C4'-P energy: -48.236 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -67.292 flat angles P-C4'-P energy: -45.209 tors. eta vs tors. theta energy: -63.144 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -719.439803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.439803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.071537 (E_RNA) where: Base-Base interactions energy: -455.215 where: short stacking energy: -220.685 Base-Backbone interact. energy: 1.520 local terms energy: -266.377057 where: bonds (distance) C4'-P energy: -49.215 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -695.945099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.945099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.789013 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -199.420 Base-Backbone interact. energy: -0.843 local terms energy: -266.107445 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -62.008 flat angles P-C4'-P energy: -40.479 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -591.154348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475137 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -164.905 Base-Backbone interact. energy: -1.025 local terms energy: -219.230540 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -51.147 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -567.164289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.898298 (E_RNA) where: Base-Base interactions energy: -364.717 where: short stacking energy: -163.612 Base-Backbone interact. energy: -1.018 local terms energy: -202.163271 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -558.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204549 (E_RNA) where: Base-Base interactions energy: -345.013 where: short stacking energy: -145.045 Base-Backbone interact. energy: 1.654 local terms energy: -215.845869 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1025.869147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.869147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.899854 (E_RNA) where: Base-Base interactions energy: -686.349 where: short stacking energy: -310.368 Base-Backbone interact. energy: -0.287 local terms energy: -339.263910 where: bonds (distance) C4'-P energy: -62.692 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -71.936 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -96.143 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -982.637225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.637225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.241539 (E_RNA) where: Base-Base interactions energy: -645.790 where: short stacking energy: -322.849 Base-Backbone interact. energy: -0.357 local terms energy: -337.095058 where: bonds (distance) C4'-P energy: -52.972 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -69.022 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -111.294 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1001.642498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.642498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.107712 (E_RNA) where: Base-Base interactions energy: -678.884 where: short stacking energy: -304.382 Base-Backbone interact. energy: -0.452 local terms energy: -322.772235 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -54.291 flat angles C4'-P-C4' energy: -69.694 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -89.859 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -812.268495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.268495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.984830 (E_RNA) where: Base-Base interactions energy: -515.128 where: short stacking energy: -246.176 Base-Backbone interact. energy: 0.340 local terms energy: -298.197516 where: bonds (distance) C4'-P energy: -65.228 bonds (distance) P-C4' energy: -66.093 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -69.318 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -817.387089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.387089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.873350 (E_RNA) where: Base-Base interactions energy: -543.590 where: short stacking energy: -234.858 Base-Backbone interact. energy: -0.503 local terms energy: -273.781162 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -65.277 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -745.896501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.896501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.484810 (E_RNA) where: Base-Base interactions energy: -485.734 where: short stacking energy: -212.266 Base-Backbone interact. energy: 0.040 local terms energy: -260.789952 where: bonds (distance) C4'-P energy: -63.250 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -58.653 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -681.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.742313 (E_RNA) where: Base-Base interactions energy: -417.503 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.107 local terms energy: -264.132317 where: bonds (distance) C4'-P energy: -66.077 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -601.138231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.391539 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -181.025 Base-Backbone interact. energy: 1.008 local terms energy: -222.748217 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -43.351 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -577.552069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315303 (E_RNA) where: Base-Base interactions energy: -355.726 where: short stacking energy: -184.799 Base-Backbone interact. energy: -0.825 local terms energy: -224.764232 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -537.682444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.956593 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -143.509 Base-Backbone interact. energy: 1.330 local terms energy: -226.838868 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -23.420 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1020.948600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.948600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.025492 (E_RNA) where: Base-Base interactions energy: -685.355 where: short stacking energy: -314.930 Base-Backbone interact. energy: 2.502 local terms energy: -338.171781 where: bonds (distance) C4'-P energy: -62.131 bonds (distance) P-C4' energy: -61.966 flat angles C4'-P-C4' energy: -78.527 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -97.098 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1025.495001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.495001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.757618 (E_RNA) where: Base-Base interactions energy: -688.426 where: short stacking energy: -307.965 Base-Backbone interact. energy: -0.691 local terms energy: -336.640356 where: bonds (distance) C4'-P energy: -65.244 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -45.457 tors. eta vs tors. theta energy: -88.771 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -952.286196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.286196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.808676 (E_RNA) where: Base-Base interactions energy: -622.418 where: short stacking energy: -296.696 Base-Backbone interact. energy: -1.155 local terms energy: -329.234957 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -69.127 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -93.291 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -849.817515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.817515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.842470 (E_RNA) where: Base-Base interactions energy: -561.221 where: short stacking energy: -251.816 Base-Backbone interact. energy: -1.987 local terms energy: -286.634091 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -62.384 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -752.400064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.400064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.794266 (E_RNA) where: Base-Base interactions energy: -469.202 where: short stacking energy: -216.209 Base-Backbone interact. energy: 0.397 local terms energy: -283.988575 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -63.999 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -770.099636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.099636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.365712 (E_RNA) where: Base-Base interactions energy: -489.031 where: short stacking energy: -227.551 Base-Backbone interact. energy: -1.378 local terms energy: -279.956989 where: bonds (distance) C4'-P energy: -56.359 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -72.695 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -656.198993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.198993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.121019 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -196.434 Base-Backbone interact. energy: 0.346 local terms energy: -245.700859 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -55.745 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -47.138 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -598.587507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.587507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628595 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -191.251 Base-Backbone interact. energy: -0.494 local terms energy: -227.023624 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -63.409 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -546.627310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276792 (E_RNA) where: Base-Base interactions energy: -346.261 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.555 local terms energy: -201.460778 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -549.347774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.347774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068449 (E_RNA) where: Base-Base interactions energy: -339.064 where: short stacking energy: -153.513 Base-Backbone interact. energy: 2.584 local terms energy: -213.588219 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -23.526 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1010.128045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.128045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.465398 (E_RNA) where: Base-Base interactions energy: -667.859 where: short stacking energy: -314.420 Base-Backbone interact. energy: -0.103 local terms energy: -342.503731 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -59.644 flat angles C4'-P-C4' energy: -72.619 flat angles P-C4'-P energy: -52.808 tors. eta vs tors. theta energy: -93.125 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -995.964949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.964949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.428098 (E_RNA) where: Base-Base interactions energy: -670.546 where: short stacking energy: -321.778 Base-Backbone interact. energy: -0.481 local terms energy: -325.400581 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -70.072 flat angles P-C4'-P energy: -46.290 tors. eta vs tors. theta energy: -94.172 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -954.663674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.663674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.964678 (E_RNA) where: Base-Base interactions energy: -620.819 where: short stacking energy: -290.791 Base-Backbone interact. energy: 1.730 local terms energy: -335.875381 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -67.466 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -93.641 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -868.303594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.303594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.604325 (E_RNA) where: Base-Base interactions energy: -572.237 where: short stacking energy: -247.617 Base-Backbone interact. energy: 0.362 local terms energy: -296.728724 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -64.856 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -48.159 tors. eta vs tors. theta energy: -73.001 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -766.861875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.861875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.405951 (E_RNA) where: Base-Base interactions energy: -487.148 where: short stacking energy: -225.657 Base-Backbone interact. energy: -1.827 local terms energy: -278.430293 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -63.985 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -39.122 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -770.280907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.280907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.693490 (E_RNA) where: Base-Base interactions energy: -506.961 where: short stacking energy: -236.100 Base-Backbone interact. energy: -2.088 local terms energy: -261.643853 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -687.035890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.721638 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -186.876 Base-Backbone interact. energy: -1.394 local terms energy: -260.521073 where: bonds (distance) C4'-P energy: -65.594 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -51.566 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -49.560 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: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -596.782073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.782073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248816 (E_RNA) where: Base-Base interactions energy: -372.572 where: short stacking energy: -183.575 Base-Backbone interact. energy: -1.841 local terms energy: -223.835475 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -55.880 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -574.458761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.900120 (E_RNA) where: Base-Base interactions energy: -374.859 where: short stacking energy: -161.185 Base-Backbone interact. energy: 6.729 local terms energy: -206.770219 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -62.937 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -546.174745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.174745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.719849 (E_RNA) where: Base-Base interactions energy: -297.803 where: short stacking energy: -134.007 Base-Backbone interact. energy: -1.063 local terms energy: -249.853576 where: bonds (distance) C4'-P energy: -53.922 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -26.897 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -999.669697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.669697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.996823 (E_RNA) where: Base-Base interactions energy: -653.136 where: short stacking energy: -310.702 Base-Backbone interact. energy: -0.774 local terms energy: -346.086746 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -66.421 flat angles C4'-P-C4' energy: -74.651 flat angles P-C4'-P energy: -48.477 tors. eta vs tors. theta energy: -90.817 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1001.366509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.366509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.669412 (E_RNA) where: Base-Base interactions energy: -677.054 where: short stacking energy: -325.789 Base-Backbone interact. energy: -0.541 local terms energy: -324.075071 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -50.321 tors. eta vs tors. theta energy: -94.800 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -937.327535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.327535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.539854 (E_RNA) where: Base-Base interactions energy: -627.927 where: short stacking energy: -292.497 Base-Backbone interact. energy: -1.332 local terms energy: -308.280635 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -873.123101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.123101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.447803 (E_RNA) where: Base-Base interactions energy: -567.873 where: short stacking energy: -255.834 Base-Backbone interact. energy: 0.213 local terms energy: -305.788186 where: bonds (distance) C4'-P energy: -65.641 bonds (distance) P-C4' energy: -56.809 flat angles C4'-P-C4' energy: -68.453 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -788.711303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.711303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.856308 (E_RNA) where: Base-Base interactions energy: -481.219 where: short stacking energy: -213.303 Base-Backbone interact. energy: -1.845 local terms energy: -305.792458 where: bonds (distance) C4'-P energy: -62.555 bonds (distance) P-C4' energy: -61.812 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -762.125117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.125117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.780452 (E_RNA) where: Base-Base interactions energy: -498.085 where: short stacking energy: -224.923 Base-Backbone interact. energy: -1.308 local terms energy: -263.387196 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -65.503 flat angles P-C4'-P energy: -37.543 tors. eta vs tors. theta energy: -54.537 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -710.916906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.916906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.158639 (E_RNA) where: Base-Base interactions energy: -469.108 where: short stacking energy: -201.839 Base-Backbone interact. energy: -1.541 local terms energy: -240.509280 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -606.351247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.911681 (E_RNA) where: Base-Base interactions energy: -381.174 where: short stacking energy: -189.233 Base-Backbone interact. energy: 0.032 local terms energy: -226.770088 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -38.644 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: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -580.730928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967400 (E_RNA) where: Base-Base interactions energy: -357.719 where: short stacking energy: -163.700 Base-Backbone interact. energy: 0.508 local terms energy: -223.757197 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -60.172 flat angles C4'-P-C4' energy: -61.211 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -583.020021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785042 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -168.404 Base-Backbone interact. energy: 0.465 local terms energy: -206.642748 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1038.749093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.749093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.988396 (E_RNA) where: Base-Base interactions energy: -709.905 where: short stacking energy: -304.415 Base-Backbone interact. energy: -0.284 local terms energy: -328.799024 where: bonds (distance) C4'-P energy: -67.942 bonds (distance) P-C4' energy: -57.247 flat angles C4'-P-C4' energy: -74.204 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -80.872 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1018.834717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.834717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.956087 (E_RNA) where: Base-Base interactions energy: -663.448 where: short stacking energy: -291.931 Base-Backbone interact. energy: 1.073 local terms energy: -356.581268 where: bonds (distance) C4'-P energy: -62.052 bonds (distance) P-C4' energy: -69.688 flat angles C4'-P-C4' energy: -73.760 flat angles P-C4'-P energy: -53.440 tors. eta vs tors. theta energy: -97.642 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -929.831983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.831983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.755498 (E_RNA) where: Base-Base interactions energy: -608.091 where: short stacking energy: -286.556 Base-Backbone interact. energy: -0.871 local terms energy: -321.793322 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -65.702 flat angles P-C4'-P energy: -58.447 tors. eta vs tors. theta energy: -84.190 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: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -832.995236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.995236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.185751 (E_RNA) where: Base-Base interactions energy: -558.020 where: short stacking energy: -251.730 Base-Backbone interact. energy: -1.918 local terms energy: -273.248562 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -67.405 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -778.926181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.926181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.342452 (E_RNA) where: Base-Base interactions energy: -499.995 where: short stacking energy: -242.244 Base-Backbone interact. energy: -1.900 local terms energy: -277.447864 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -67.635 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -682.313133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.313133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.529230 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -183.659 Base-Backbone interact. energy: -1.854 local terms energy: -253.401783 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -67.227 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -620.412223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.412223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.878313 (E_RNA) where: Base-Base interactions energy: -387.403 where: short stacking energy: -179.492 Base-Backbone interact. energy: -3.684 local terms energy: -229.791065 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -57.182 flat angles C4'-P-C4' energy: -55.994 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -674.245496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.245496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.446785 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -193.767 Base-Backbone interact. energy: -0.219 local terms energy: -237.226979 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -48.396 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -585.874788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111312 (E_RNA) where: Base-Base interactions energy: -373.258 where: short stacking energy: -166.661 Base-Backbone interact. energy: -1.436 local terms energy: -211.417272 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -57.477 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -575.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.068979 (E_RNA) where: Base-Base interactions energy: -350.971 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.465 local terms energy: -224.632550 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1021.726004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.726004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.227651 (E_RNA) where: Base-Base interactions energy: -691.135 where: short stacking energy: -314.773 Base-Backbone interact. energy: -0.184 local terms energy: -330.908363 where: bonds (distance) C4'-P energy: -63.395 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -67.793 flat angles P-C4'-P energy: -50.221 tors. eta vs tors. theta energy: -93.363 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1026.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.487143 (E_RNA) where: Base-Base interactions energy: -684.898 where: short stacking energy: -316.426 Base-Backbone interact. energy: -0.412 local terms energy: -342.177274 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -65.425 flat angles C4'-P-C4' energy: -74.412 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -97.557 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -921.752685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.752685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.098528 (E_RNA) where: Base-Base interactions energy: -609.805 where: short stacking energy: -289.059 Base-Backbone interact. energy: -1.876 local terms energy: -310.417525 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -59.611 flat angles C4'-P-C4' energy: -65.279 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -88.903 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -871.881959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.881959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.100132 (E_RNA) where: Base-Base interactions energy: -578.465 where: short stacking energy: -262.312 Base-Backbone interact. energy: 1.103 local terms energy: -294.738802 where: bonds (distance) C4'-P energy: -53.601 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -768.979983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.979983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.275006 (E_RNA) where: Base-Base interactions energy: -480.612 where: short stacking energy: -218.915 Base-Backbone interact. energy: -0.709 local terms energy: -287.953226 where: bonds (distance) C4'-P energy: -56.304 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -712.455469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.455469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.844313 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -206.833 Base-Backbone interact. energy: -1.494 local terms energy: -249.890364 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -651.980743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.980743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.874097 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -201.466 Base-Backbone interact. energy: 2.986 local terms energy: -239.300457 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 1.893 (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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -649.505031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.505031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.879796 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -194.783 Base-Backbone interact. energy: 0.244 local terms energy: -234.051830 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -55.796 flat angles P-C4'-P energy: -34.442 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -585.800620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.409870 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -165.063 Base-Backbone interact. energy: -1.704 local terms energy: -203.425104 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -549.275185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.872644 (E_RNA) where: Base-Base interactions energy: -338.468 where: short stacking energy: -139.198 Base-Backbone interact. energy: 0.193 local terms energy: -211.597881 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1022.552108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.552108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.822080 (E_RNA) where: Base-Base interactions energy: -682.936 where: short stacking energy: -313.976 Base-Backbone interact. energy: -1.138 local terms energy: -338.748270 where: bonds (distance) C4'-P energy: -60.737 bonds (distance) P-C4' energy: -60.750 flat angles C4'-P-C4' energy: -62.636 flat angles P-C4'-P energy: -56.910 tors. eta vs tors. theta energy: -97.716 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -997.823036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.823036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.499689 (E_RNA) where: Base-Base interactions energy: -678.950 where: short stacking energy: -303.966 Base-Backbone interact. energy: -1.764 local terms energy: -317.785700 where: bonds (distance) C4'-P energy: -61.335 bonds (distance) P-C4' energy: -64.123 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -86.194 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -925.361294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.361294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.835269 (E_RNA) where: Base-Base interactions energy: -609.240 where: short stacking energy: -273.293 Base-Backbone interact. energy: -3.019 local terms energy: -313.576389 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -62.358 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -848.182804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.785242 (E_RNA) where: Base-Base interactions energy: -568.774 where: short stacking energy: -246.555 Base-Backbone interact. energy: -1.909 local terms energy: -278.101482 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -67.999 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -60.095 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -774.964393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.964393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.628820 (E_RNA) where: Base-Base interactions energy: -504.272 where: short stacking energy: -238.422 Base-Backbone interact. energy: 0.790 local terms energy: -272.146779 where: bonds (distance) C4'-P energy: -51.248 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -59.170 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: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -688.538194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.538194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.588397 (E_RNA) where: Base-Base interactions energy: -433.405 where: short stacking energy: -176.781 Base-Backbone interact. energy: -0.509 local terms energy: -254.674480 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -55.246 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -646.551669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.551669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.783352 (E_RNA) where: Base-Base interactions energy: -410.520 where: short stacking energy: -177.898 Base-Backbone interact. energy: -0.900 local terms energy: -235.363082 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -626.858723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.858723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.681424 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -183.623 Base-Backbone interact. energy: -0.266 local terms energy: -219.340673 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -33.890 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -572.752064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156805 (E_RNA) where: Base-Base interactions energy: -338.696 where: short stacking energy: -170.127 Base-Backbone interact. energy: -0.386 local terms energy: -234.073986 where: bonds (distance) C4'-P energy: -59.743 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -39.196 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -567.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391804 (E_RNA) where: Base-Base interactions energy: -357.301 where: short stacking energy: -156.004 Base-Backbone interact. energy: -1.647 local terms energy: -210.443948 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1035.139817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.139817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.684786 (E_RNA) where: Base-Base interactions energy: -694.697 where: short stacking energy: -327.080 Base-Backbone interact. energy: 2.296 local terms energy: -343.283948 where: bonds (distance) C4'-P energy: -65.351 bonds (distance) P-C4' energy: -68.353 flat angles C4'-P-C4' energy: -67.006 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -99.542 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -992.388532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.388532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.715169 (E_RNA) where: Base-Base interactions energy: -667.689 where: short stacking energy: -286.366 Base-Backbone interact. energy: 1.671 local terms energy: -326.697307 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -63.164 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -47.071 tors. eta vs tors. theta energy: -82.321 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -921.696882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.696882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.252749 (E_RNA) where: Base-Base interactions energy: -624.976 where: short stacking energy: -294.325 Base-Backbone interact. energy: -4.226 local terms energy: -293.050732 where: bonds (distance) C4'-P energy: -56.210 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -47.320 tors. eta vs tors. theta energy: -81.120 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -768.220658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.220658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.474696 (E_RNA) where: Base-Base interactions energy: -497.562 where: short stacking energy: -226.654 Base-Backbone interact. energy: -1.158 local terms energy: -269.755045 where: bonds (distance) C4'-P energy: -65.658 bonds (distance) P-C4' energy: -60.339 flat angles C4'-P-C4' energy: -65.963 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -772.883378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.883378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.367314 (E_RNA) where: Base-Base interactions energy: -489.916 where: short stacking energy: -228.359 Base-Backbone interact. energy: -1.254 local terms energy: -282.197925 where: bonds (distance) C4'-P energy: -51.783 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -71.424 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -60.405 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -697.626199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.626199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.833477 (E_RNA) where: Base-Base interactions energy: -455.865 where: short stacking energy: -195.554 Base-Backbone interact. energy: 2.430 local terms energy: -244.398225 where: bonds (distance) C4'-P energy: -67.116 bonds (distance) P-C4' energy: -53.314 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -638.380451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.380451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.101270 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -180.616 Base-Backbone interact. energy: 1.188 local terms energy: -235.621762 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -36.354 tors. eta vs tors. theta energy: -44.569 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: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -640.356164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.356164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.421652 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -207.893 Base-Backbone interact. energy: -1.292 local terms energy: -232.551598 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -56.094 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -562.353730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.353730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937140 (E_RNA) where: Base-Base interactions energy: -358.603 where: short stacking energy: -161.898 Base-Backbone interact. energy: 5.871 local terms energy: -210.204675 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -57.464 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -577.198919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.606690 (E_RNA) where: Base-Base interactions energy: -352.249 where: short stacking energy: -167.004 Base-Backbone interact. energy: 2.828 local terms energy: -228.185434 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -59.326 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1014.788084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.788084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.969364 (E_RNA) where: Base-Base interactions energy: -678.582 where: short stacking energy: -311.502 Base-Backbone interact. energy: -0.465 local terms energy: -335.922301 where: bonds (distance) C4'-P energy: -64.099 bonds (distance) P-C4' energy: -61.247 flat angles C4'-P-C4' energy: -68.894 flat angles P-C4'-P energy: -45.101 tors. eta vs tors. theta energy: -96.583 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -980.398166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.398166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.884047 (E_RNA) where: Base-Base interactions energy: -648.272 where: short stacking energy: -286.886 Base-Backbone interact. energy: -1.621 local terms energy: -330.990454 where: bonds (distance) C4'-P energy: -67.058 bonds (distance) P-C4' energy: -71.334 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -41.878 tors. eta vs tors. theta energy: -85.093 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -963.124493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.124493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.429611 (E_RNA) where: Base-Base interactions energy: -636.188 where: short stacking energy: -287.262 Base-Backbone interact. energy: -1.096 local terms energy: -326.145710 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -73.106 flat angles C4'-P-C4' energy: -59.744 flat angles P-C4'-P energy: -41.757 tors. eta vs tors. theta energy: -92.785 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -778.210042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.210042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.852709 (E_RNA) where: Base-Base interactions energy: -506.010 where: short stacking energy: -229.572 Base-Backbone interact. energy: 1.377 local terms energy: -274.219968 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -55.735 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -54.912 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: 450 Temperature: 1.100000 Total energy: -770.511296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.511296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.939091 (E_RNA) where: Base-Base interactions energy: -485.396 where: short stacking energy: -233.857 Base-Backbone interact. energy: -1.437 local terms energy: -284.106224 where: bonds (distance) C4'-P energy: -59.111 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -62.597 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -788.949810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.949810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.412805 (E_RNA) where: Base-Base interactions energy: -514.696 where: short stacking energy: -233.579 Base-Backbone interact. energy: -1.706 local terms energy: -273.009926 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -60.705 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -55.070 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: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -635.540693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.540693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.968186 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -192.213 Base-Backbone interact. energy: -0.906 local terms energy: -242.477629 where: bonds (distance) C4'-P energy: -57.345 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -614.409937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.409937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.142113 (E_RNA) where: Base-Base interactions energy: -386.214 where: short stacking energy: -171.698 Base-Backbone interact. energy: -1.197 local terms energy: -227.730918 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -618.752544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.752544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.601941 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -179.684 Base-Backbone interact. energy: -1.592 local terms energy: -206.796412 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -556.199556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.199556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.668531 (E_RNA) where: Base-Base interactions energy: -321.461 where: short stacking energy: -134.699 Base-Backbone interact. energy: 1.405 local terms energy: -236.612482 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -43.233 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1011.159249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.159249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.166343 (E_RNA) where: Base-Base interactions energy: -672.024 where: short stacking energy: -301.531 Base-Backbone interact. energy: -0.900 local terms energy: -339.241650 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -80.100 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -88.927 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -991.408221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.408221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.631483 (E_RNA) where: Base-Base interactions energy: -674.999 where: short stacking energy: -293.420 Base-Backbone interact. energy: 1.947 local terms energy: -318.579678 where: bonds (distance) C4'-P energy: -65.067 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -65.950 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -84.034 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -968.718111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.718111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.356965 (E_RNA) where: Base-Base interactions energy: -630.633 where: short stacking energy: -293.808 Base-Backbone interact. energy: -0.813 local terms energy: -337.910872 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -68.769 flat angles P-C4'-P energy: -53.503 tors. eta vs tors. theta energy: -99.898 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -833.752462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.752462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.622149 (E_RNA) where: Base-Base interactions energy: -526.364 where: short stacking energy: -235.707 Base-Backbone interact. energy: -1.681 local terms energy: -306.576826 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -73.241 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -741.103399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.103399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.529846 (E_RNA) where: Base-Base interactions energy: -455.213 where: short stacking energy: -199.158 Base-Backbone interact. energy: -1.471 local terms energy: -284.845693 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -64.547 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -755.419971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.419971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.773365 (E_RNA) where: Base-Base interactions energy: -482.153 where: short stacking energy: -233.400 Base-Backbone interact. energy: -1.379 local terms energy: -272.241652 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -63.487 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -48.044 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -641.603544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.603544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.344516 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -199.091 Base-Backbone interact. energy: -0.491 local terms energy: -245.192557 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -61.385 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -41.181 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: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -611.255500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.255500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.002795 (E_RNA) where: Base-Base interactions energy: -370.566 where: short stacking energy: -172.809 Base-Backbone interact. energy: 5.004 local terms energy: -246.440875 where: bonds (distance) C4'-P energy: -51.406 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -591.615980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.191730 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.583 local terms energy: -214.718913 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -584.729708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.808932 (E_RNA) where: Base-Base interactions energy: -366.925 where: short stacking energy: -155.207 Base-Backbone interact. energy: 10.050 local terms energy: -228.934451 where: bonds (distance) C4'-P energy: -53.909 bonds (distance) P-C4' energy: -59.730 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1010.378333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.378333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.420244 (E_RNA) where: Base-Base interactions energy: -687.409 where: short stacking energy: -307.674 Base-Backbone interact. energy: -1.168 local terms energy: -322.843319 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -54.633 flat angles C4'-P-C4' energy: -72.887 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -87.873 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -994.397900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.397900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.507826 (E_RNA) where: Base-Base interactions energy: -685.026 where: short stacking energy: -301.975 Base-Backbone interact. energy: -3.288 local terms energy: -306.193667 where: bonds (distance) C4'-P energy: -53.575 bonds (distance) P-C4' energy: -56.603 flat angles C4'-P-C4' energy: -69.221 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -85.437 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -960.684105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.684105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.962363 (E_RNA) where: Base-Base interactions energy: -649.619 where: short stacking energy: -289.989 Base-Backbone interact. energy: -0.480 local terms energy: -310.862976 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -56.231 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -862.729303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.729303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.280259 (E_RNA) where: Base-Base interactions energy: -551.496 where: short stacking energy: -244.203 Base-Backbone interact. energy: -1.424 local terms energy: -310.360544 where: bonds (distance) C4'-P energy: -70.356 bonds (distance) P-C4' energy: -64.931 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -39.674 tors. eta vs tors. theta energy: -73.889 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -802.396524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.396524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.859267 (E_RNA) where: Base-Base interactions energy: -529.579 where: short stacking energy: -248.545 Base-Backbone interact. energy: -1.284 local terms energy: -271.997031 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -65.258 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: 452 Temperature: 1.150000 Total energy: -709.626010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.626010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.199403 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -199.056 Base-Backbone interact. energy: -0.721 local terms energy: -287.793943 where: bonds (distance) C4'-P energy: -73.499 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -61.034 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -52.027 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -637.636580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.636580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.879664 (E_RNA) where: Base-Base interactions energy: -393.910 where: short stacking energy: -165.598 Base-Backbone interact. energy: -2.668 local terms energy: -241.301248 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -656.869067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.869067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.226008 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -188.785 Base-Backbone interact. energy: 0.051 local terms energy: -247.213690 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -42.392 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -619.627882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.627882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.701930 (E_RNA) where: Base-Base interactions energy: -401.551 where: short stacking energy: -181.276 Base-Backbone interact. energy: -1.939 local terms energy: -217.211285 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -41.506 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -551.941492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.941492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.905042 (E_RNA) where: Base-Base interactions energy: -335.934 where: short stacking energy: -136.976 Base-Backbone interact. energy: -1.489 local terms energy: -215.482462 where: bonds (distance) C4'-P energy: -54.790 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -18.674 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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1010.879041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.879041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.380879 (E_RNA) where: Base-Base interactions energy: -670.993 where: short stacking energy: -290.829 Base-Backbone interact. energy: 0.738 local terms energy: -341.125971 where: bonds (distance) C4'-P energy: -69.330 bonds (distance) P-C4' energy: -59.197 flat angles C4'-P-C4' energy: -72.144 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -90.705 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1002.356033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.356033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.787464 (E_RNA) where: Base-Base interactions energy: -678.993 where: short stacking energy: -302.606 Base-Backbone interact. energy: -1.737 local terms energy: -322.057185 where: bonds (distance) C4'-P energy: -54.183 bonds (distance) P-C4' energy: -62.703 flat angles C4'-P-C4' energy: -69.813 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -88.692 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -952.423106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.423106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.770695 (E_RNA) where: Base-Base interactions energy: -618.228 where: short stacking energy: -304.000 Base-Backbone interact. energy: -0.787 local terms energy: -333.755324 where: bonds (distance) C4'-P energy: -52.002 bonds (distance) P-C4' energy: -67.873 flat angles C4'-P-C4' energy: -72.630 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -97.448 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -797.472309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.472309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.630849 (E_RNA) where: Base-Base interactions energy: -512.990 where: short stacking energy: -243.350 Base-Backbone interact. energy: -1.732 local terms energy: -283.909376 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -63.954 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -833.782166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.782166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.191965 (E_RNA) where: Base-Base interactions energy: -542.656 where: short stacking energy: -257.049 Base-Backbone interact. energy: -0.491 local terms energy: -291.045163 where: bonds (distance) C4'-P energy: -58.748 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -64.217 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -68.994 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -754.735006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.735006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.922076 (E_RNA) where: Base-Base interactions energy: -469.351 where: short stacking energy: -221.637 Base-Backbone interact. energy: -1.321 local terms energy: -284.250034 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -656.092763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.561404 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -177.121 Base-Backbone interact. energy: -1.427 local terms energy: -241.112939 where: bonds (distance) C4'-P energy: -48.171 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -643.518550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.518550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.572378 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -181.427 Base-Backbone interact. energy: -1.207 local terms energy: -253.472116 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -65.371 flat angles C4'-P-C4' energy: -59.063 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -651.495344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.495344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.860560 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -203.884 Base-Backbone interact. energy: 0.274 local terms energy: -228.960877 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -43.024 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -562.327504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.655925 (E_RNA) where: Base-Base interactions energy: -342.632 where: short stacking energy: -156.094 Base-Backbone interact. energy: 1.701 local terms energy: -221.725043 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -62.616 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1022.906046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.906046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.174367 (E_RNA) where: Base-Base interactions energy: -670.347 where: short stacking energy: -294.141 Base-Backbone interact. energy: -1.172 local terms energy: -351.655809 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -68.285 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -55.660 tors. eta vs tors. theta energy: -91.042 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -981.744481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.744481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.071671 (E_RNA) where: Base-Base interactions energy: -645.176 where: short stacking energy: -304.254 Base-Backbone interact. energy: -0.503 local terms energy: -336.393053 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -71.063 flat angles C4'-P-C4' energy: -65.079 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -85.757 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -957.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.574629 (E_RNA) where: Base-Base interactions energy: -627.435 where: short stacking energy: -295.300 Base-Backbone interact. energy: -0.277 local terms energy: -329.863258 where: bonds (distance) C4'-P energy: -61.425 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -66.640 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -90.135 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -820.796775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.796775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.542245 (E_RNA) where: Base-Base interactions energy: -544.539 where: short stacking energy: -248.403 Base-Backbone interact. energy: -0.776 local terms energy: -276.227207 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -46.369 tors. eta vs tors. theta energy: -60.045 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -853.975530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.975530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.333752 (E_RNA) where: Base-Base interactions energy: -578.406 where: short stacking energy: -252.046 Base-Backbone interact. energy: -0.390 local terms energy: -275.538024 where: bonds (distance) C4'-P energy: -54.841 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -66.839 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -700.404654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.404654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.824475 (E_RNA) where: Base-Base interactions energy: -455.986 where: short stacking energy: -189.925 Base-Backbone interact. energy: -0.784 local terms energy: -244.054102 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -44.942 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -637.523653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.523653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.812472 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -181.562 Base-Backbone interact. energy: -1.830 local terms energy: -232.941323 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -55.743 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -608.565179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.565179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326245 (E_RNA) where: Base-Base interactions energy: -378.976 where: short stacking energy: -168.004 Base-Backbone interact. energy: 1.528 local terms energy: -231.878323 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -58.689 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -652.339668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.339668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.912627 (E_RNA) where: Base-Base interactions energy: -402.432 where: short stacking energy: -207.290 Base-Backbone interact. energy: -0.818 local terms energy: -249.662277 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -41.485 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -587.422925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.422925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906549 (E_RNA) where: Base-Base interactions energy: -359.683 where: short stacking energy: -154.385 Base-Backbone interact. energy: 0.408 local terms energy: -228.632269 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -58.687 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -25.072 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1019.602722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.602722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.836140 (E_RNA) where: Base-Base interactions energy: -683.431 where: short stacking energy: -301.726 Base-Backbone interact. energy: -0.786 local terms energy: -335.618316 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -92.238 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1028.359503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.359503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.722012 (E_RNA) where: Base-Base interactions energy: -693.443 where: short stacking energy: -306.630 Base-Backbone interact. energy: -0.431 local terms energy: -334.848134 where: bonds (distance) C4'-P energy: -67.824 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -66.088 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -94.568 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -945.657383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.657383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.141546 (E_RNA) where: Base-Base interactions energy: -625.130 where: short stacking energy: -280.154 Base-Backbone interact. energy: 1.217 local terms energy: -322.228676 where: bonds (distance) C4'-P energy: -54.986 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -62.796 flat angles P-C4'-P energy: -51.494 tors. eta vs tors. theta energy: -92.813 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: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -864.756466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.756466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.164082 (E_RNA) where: Base-Base interactions energy: -572.638 where: short stacking energy: -262.142 Base-Backbone interact. energy: -1.806 local terms energy: -290.720808 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -808.276978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.276978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.946853 (E_RNA) where: Base-Base interactions energy: -520.949 where: short stacking energy: -240.950 Base-Backbone interact. energy: -1.013 local terms energy: -286.984626 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -67.410 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -64.653 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: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -736.686578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.686578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.106399 (E_RNA) where: Base-Base interactions energy: -470.787 where: short stacking energy: -209.716 Base-Backbone interact. energy: -2.302 local terms energy: -264.017140 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -63.867 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -645.911621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.911621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.688751 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -186.174 Base-Backbone interact. energy: 0.189 local terms energy: -218.817807 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -616.858164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.858164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.644552 (E_RNA) where: Base-Base interactions energy: -389.924 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.440 local terms energy: -227.280745 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -57.346 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -614.613451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.613451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.570595 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -195.994 Base-Backbone interact. energy: -1.923 local terms energy: -205.298028 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.957 (S_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: 455 Temperature: 1.350000 Total energy: -556.113609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.113609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.271591 (E_RNA) where: Base-Base interactions energy: -341.639 where: short stacking energy: -149.057 Base-Backbone interact. energy: -0.729 local terms energy: -214.903972 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -38.212 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1020.593276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.593276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.000329 (E_RNA) where: Base-Base interactions energy: -668.446 where: short stacking energy: -292.339 Base-Backbone interact. energy: -1.973 local terms energy: -350.581113 where: bonds (distance) C4'-P energy: -67.018 bonds (distance) P-C4' energy: -74.343 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -51.497 tors. eta vs tors. theta energy: -90.357 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -989.665145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.665145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.988847 (E_RNA) where: Base-Base interactions energy: -677.355 where: short stacking energy: -290.709 Base-Backbone interact. energy: 1.934 local terms energy: -315.567990 where: bonds (distance) C4'-P energy: -55.444 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -48.127 tors. eta vs tors. theta energy: -86.230 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -937.957188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.957188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.652812 (E_RNA) where: Base-Base interactions energy: -606.765 where: short stacking energy: -283.786 Base-Backbone interact. energy: 0.169 local terms energy: -332.056719 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -67.811 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -93.028 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -886.125314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.125314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.437982 (E_RNA) where: Base-Base interactions energy: -578.669 where: short stacking energy: -249.527 Base-Backbone interact. energy: -0.931 local terms energy: -306.837485 where: bonds (distance) C4'-P energy: -71.206 bonds (distance) P-C4' energy: -61.051 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -68.928 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -798.370423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.370423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.498219 (E_RNA) where: Base-Base interactions energy: -511.382 where: short stacking energy: -214.717 Base-Backbone interact. energy: -1.560 local terms energy: -285.556228 where: bonds (distance) C4'-P energy: -58.356 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -46.703 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -732.324388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.324388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.691239 (E_RNA) where: Base-Base interactions energy: -480.784 where: short stacking energy: -222.034 Base-Backbone interact. energy: 1.998 local terms energy: -253.905335 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -647.411925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.411925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.120533 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -194.505 Base-Backbone interact. energy: 0.768 local terms energy: -244.479563 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -61.963 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -605.733883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.434642 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -187.681 Base-Backbone interact. energy: -0.342 local terms energy: -224.849978 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -37.390 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -576.413037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.413037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.883337 (E_RNA) where: Base-Base interactions energy: -375.548 where: short stacking energy: -165.112 Base-Backbone interact. energy: 0.340 local terms energy: -201.675176 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -30.933 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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -593.226491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.226491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.276564 (E_RNA) where: Base-Base interactions energy: -379.407 where: short stacking energy: -167.957 Base-Backbone interact. energy: 1.427 local terms energy: -217.296280 where: bonds (distance) C4'-P energy: -49.272 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1032.089250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.089250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.243990 (E_RNA) where: Base-Base interactions energy: -678.549 where: short stacking energy: -304.874 Base-Backbone interact. energy: -0.913 local terms energy: -352.781832 where: bonds (distance) C4'-P energy: -63.980 bonds (distance) P-C4' energy: -67.468 flat angles C4'-P-C4' energy: -75.086 flat angles P-C4'-P energy: -56.572 tors. eta vs tors. theta energy: -89.676 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -999.262046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.262046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.445153 (E_RNA) where: Base-Base interactions energy: -660.323 where: short stacking energy: -315.937 Base-Backbone interact. energy: -2.358 local terms energy: -336.764280 where: bonds (distance) C4'-P energy: -63.522 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -75.564 flat angles P-C4'-P energy: -52.077 tors. eta vs tors. theta energy: -89.554 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -965.660390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.660390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.177638 (E_RNA) where: Base-Base interactions energy: -630.051 where: short stacking energy: -292.741 Base-Backbone interact. energy: -0.799 local terms energy: -335.328052 where: bonds (distance) C4'-P energy: -67.616 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -88.851 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -903.239102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.388787 (E_RNA) where: Base-Base interactions energy: -576.721 where: short stacking energy: -257.074 Base-Backbone interact. energy: -2.305 local terms energy: -324.362311 where: bonds (distance) C4'-P energy: -67.163 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -80.498 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -793.033826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.033826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.476512 (E_RNA) where: Base-Base interactions energy: -518.611 where: short stacking energy: -236.202 Base-Backbone interact. energy: 0.302 local terms energy: -275.167177 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -58.581 flat angles C4'-P-C4' energy: -66.923 flat angles P-C4'-P energy: -52.774 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -744.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.425795 (E_RNA) where: Base-Base interactions energy: -468.805 where: short stacking energy: -193.336 Base-Backbone interact. energy: 2.397 local terms energy: -280.018298 where: bonds (distance) C4'-P energy: -58.336 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -55.543 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -54.967 Dist. restrs. and SS energy: 1.719 (S_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: 457 Temperature: 1.200000 Total energy: -670.334945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.334945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.717433 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -195.033 Base-Backbone interact. energy: -0.463 local terms energy: -237.188472 where: bonds (distance) C4'-P energy: -53.078 bonds (distance) P-C4' energy: -54.949 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -623.625893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.625893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.299259 (E_RNA) where: Base-Base interactions energy: -402.233 where: short stacking energy: -195.881 Base-Backbone interact. energy: -2.538 local terms energy: -219.528565 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -62.798 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -37.212 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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -589.643164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.362695 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -153.605 Base-Backbone interact. energy: -1.347 local terms energy: -221.323005 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -552.338875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.338875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311535 (E_RNA) where: Base-Base interactions energy: -339.277 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.999 local terms energy: -213.035445 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -27.285 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1023.665542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.665542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.219067 (E_RNA) where: Base-Base interactions energy: -680.792 where: short stacking energy: -316.776 Base-Backbone interact. energy: 0.846 local terms energy: -344.273033 where: bonds (distance) C4'-P energy: -63.600 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -66.933 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -97.219 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -980.313729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.313729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.839863 (E_RNA) where: Base-Base interactions energy: -640.548 where: short stacking energy: -284.105 Base-Backbone interact. energy: -3.718 local terms energy: -337.574513 where: bonds (distance) C4'-P energy: -66.192 bonds (distance) P-C4' energy: -66.639 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -47.958 tors. eta vs tors. theta energy: -83.752 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -934.510781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.510781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.144000 (E_RNA) where: Base-Base interactions energy: -602.911 where: short stacking energy: -272.808 Base-Backbone interact. energy: -1.642 local terms energy: -330.591463 where: bonds (distance) C4'-P energy: -57.881 bonds (distance) P-C4' energy: -57.561 flat angles C4'-P-C4' energy: -69.810 flat angles P-C4'-P energy: -54.315 tors. eta vs tors. theta energy: -91.024 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -915.231899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.231899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.777581 (E_RNA) where: Base-Base interactions energy: -594.526 where: short stacking energy: -264.699 Base-Backbone interact. energy: -1.771 local terms energy: -319.480661 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -69.653 flat angles P-C4'-P energy: -56.499 tors. eta vs tors. theta energy: -74.755 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -789.389057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.389057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.864645 (E_RNA) where: Base-Base interactions energy: -517.118 where: short stacking energy: -243.530 Base-Backbone interact. energy: -0.889 local terms energy: -271.857354 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -746.828820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.828820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.314037 (E_RNA) where: Base-Base interactions energy: -471.378 where: short stacking energy: -198.894 Base-Backbone interact. energy: -0.433 local terms energy: -275.502662 where: bonds (distance) C4'-P energy: -60.228 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -61.045 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -53.485 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -681.593724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.593724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.685885 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -210.176 Base-Backbone interact. energy: -0.386 local terms energy: -244.340868 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -53.354 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -626.786334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.786334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.727441 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -185.574 Base-Backbone interact. energy: -0.033 local terms energy: -237.029741 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -67.032 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -50.909 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -571.060823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.060823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.676614 (E_RNA) where: Base-Base interactions energy: -360.863 where: short stacking energy: -145.533 Base-Backbone interact. energy: -1.443 local terms energy: -209.369810 where: bonds (distance) C4'-P energy: -51.923 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -18.021 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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -613.678912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.678912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543550 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -194.332 Base-Backbone interact. energy: 0.409 local terms energy: -226.836488 where: bonds (distance) C4'-P energy: -56.547 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1008.878958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.878958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.052561 (E_RNA) where: Base-Base interactions energy: -666.307 where: short stacking energy: -309.302 Base-Backbone interact. energy: -0.987 local terms energy: -342.758626 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -70.381 flat angles P-C4'-P energy: -53.898 tors. eta vs tors. theta energy: -92.516 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -981.885087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.885087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.555755 (E_RNA) where: Base-Base interactions energy: -652.453 where: short stacking energy: -300.161 Base-Backbone interact. energy: -1.317 local terms energy: -328.786105 where: bonds (distance) C4'-P energy: -68.629 bonds (distance) P-C4' energy: -61.447 flat angles C4'-P-C4' energy: -76.487 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -84.699 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -946.432845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.432845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.099818 (E_RNA) where: Base-Base interactions energy: -627.053 where: short stacking energy: -283.997 Base-Backbone interact. energy: -1.616 local terms energy: -318.430175 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -72.134 flat angles P-C4'-P energy: -45.668 tors. eta vs tors. theta energy: -80.046 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: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -937.245194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.245194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.715414 (E_RNA) where: Base-Base interactions energy: -637.639 where: short stacking energy: -278.288 Base-Backbone interact. energy: -1.079 local terms energy: -298.997185 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -82.217 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -785.924317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.924317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.225321 (E_RNA) where: Base-Base interactions energy: -499.482 where: short stacking energy: -232.132 Base-Backbone interact. energy: -1.920 local terms energy: -284.823081 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -59.798 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -789.608537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.608537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.707965 (E_RNA) where: Base-Base interactions energy: -504.311 where: short stacking energy: -222.542 Base-Backbone interact. energy: 1.830 local terms energy: -287.227430 where: bonds (distance) C4'-P energy: -60.926 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -69.400 flat angles P-C4'-P energy: -39.458 tors. eta vs tors. theta energy: -56.195 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -663.447855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.447855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.709002 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -190.241 Base-Backbone interact. energy: -0.217 local terms energy: -233.366849 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -57.842 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -627.288201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.288201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.950071 (E_RNA) where: Base-Base interactions energy: -385.035 where: short stacking energy: -166.489 Base-Backbone interact. energy: 0.384 local terms energy: -243.299457 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -578.345353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067868 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.337 local terms energy: -216.925084 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -560.747821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.747821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713701 (E_RNA) where: Base-Base interactions energy: -346.092 where: short stacking energy: -160.579 Base-Backbone interact. energy: -1.007 local terms energy: -214.614213 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -26.872 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: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1032.649461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.649461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.739870 (E_RNA) where: Base-Base interactions energy: -696.075 where: short stacking energy: -295.125 Base-Backbone interact. energy: -1.454 local terms energy: -335.210872 where: bonds (distance) C4'-P energy: -63.819 bonds (distance) P-C4' energy: -66.363 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -987.698077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.698077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.947961 (E_RNA) where: Base-Base interactions energy: -644.465 where: short stacking energy: -314.481 Base-Backbone interact. energy: 1.330 local terms energy: -344.813507 where: bonds (distance) C4'-P energy: -69.933 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -70.635 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -91.601 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -927.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.747190 (E_RNA) where: Base-Base interactions energy: -616.479 where: short stacking energy: -273.078 Base-Backbone interact. energy: 1.214 local terms energy: -312.481839 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -78.911 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -919.620128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.620128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.911012 (E_RNA) where: Base-Base interactions energy: -614.576 where: short stacking energy: -300.390 Base-Backbone interact. energy: 7.420 local terms energy: -312.754874 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -42.516 tors. eta vs tors. theta energy: -88.365 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -767.557360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.557360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.924361 (E_RNA) where: Base-Base interactions energy: -487.592 where: short stacking energy: -231.515 Base-Backbone interact. energy: -0.802 local terms energy: -279.530103 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -40.331 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -752.382847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.382847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.559696 (E_RNA) where: Base-Base interactions energy: -492.744 where: short stacking energy: -211.394 Base-Backbone interact. energy: -0.373 local terms energy: -259.442575 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -74.073 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -652.249170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.249170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.484216 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -193.675 Base-Backbone interact. energy: -2.376 local terms energy: -251.282179 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -56.844 flat angles C4'-P-C4' energy: -65.684 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -611.282323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.686402 (E_RNA) where: Base-Base interactions energy: -371.131 where: short stacking energy: -175.111 Base-Backbone interact. energy: -1.293 local terms energy: -239.262436 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -36.956 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: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -598.445903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.834550 (E_RNA) where: Base-Base interactions energy: -390.669 where: short stacking energy: -187.327 Base-Backbone interact. energy: -0.029 local terms energy: -208.136272 where: bonds (distance) C4'-P energy: -53.897 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -548.698000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.698000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552779 (E_RNA) where: Base-Base interactions energy: -331.759 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.965 local terms energy: -221.828950 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -62.616 flat angles C4'-P-C4' energy: -55.972 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -13.119 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: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1024.088521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.088521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.485752 (E_RNA) where: Base-Base interactions energy: -699.119 where: short stacking energy: -305.916 Base-Backbone interact. energy: -1.230 local terms energy: -324.136914 where: bonds (distance) C4'-P energy: -59.173 bonds (distance) P-C4' energy: -64.160 flat angles C4'-P-C4' energy: -70.808 flat angles P-C4'-P energy: -45.017 tors. eta vs tors. theta energy: -84.978 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1016.306510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.306510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.564238 (E_RNA) where: Base-Base interactions energy: -684.890 where: short stacking energy: -311.938 Base-Backbone interact. energy: -0.263 local terms energy: -331.411149 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -70.909 flat angles C4'-P-C4' energy: -70.473 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -92.509 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -949.622905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.622905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.061972 (E_RNA) where: Base-Base interactions energy: -624.742 where: short stacking energy: -269.622 Base-Backbone interact. energy: 3.865 local terms energy: -329.185007 where: bonds (distance) C4'-P energy: -62.932 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -70.771 flat angles P-C4'-P energy: -51.049 tors. eta vs tors. theta energy: -81.906 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -920.825695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.825695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.959252 (E_RNA) where: Base-Base interactions energy: -605.153 where: short stacking energy: -269.290 Base-Backbone interact. energy: -2.087 local terms energy: -313.719536 where: bonds (distance) C4'-P energy: -55.582 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -67.009 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -81.848 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -790.617671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.617671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.142610 (E_RNA) where: Base-Base interactions energy: -503.761 where: short stacking energy: -239.953 Base-Backbone interact. energy: -1.277 local terms energy: -286.105178 where: bonds (distance) C4'-P energy: -61.959 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -44.305 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -709.575409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.575409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.905254 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -185.249 Base-Backbone interact. energy: 2.119 local terms energy: -269.717721 where: bonds (distance) C4'-P energy: -68.653 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -665.772932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.772932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.344396 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -182.718 Base-Backbone interact. energy: 0.274 local terms energy: -262.668763 where: bonds (distance) C4'-P energy: -58.862 bonds (distance) P-C4' energy: -61.779 flat angles C4'-P-C4' energy: -65.477 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -653.131482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.131482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.064619 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -194.867 Base-Backbone interact. energy: -0.658 local terms energy: -253.102795 where: bonds (distance) C4'-P energy: -55.510 bonds (distance) P-C4' energy: -72.161 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -574.279987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.299411 (E_RNA) where: Base-Base interactions energy: -362.892 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.737 local terms energy: -211.670745 where: bonds (distance) C4'-P energy: -42.783 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -29.771 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -520.216830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.216830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.481642 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -140.897 Base-Backbone interact. energy: -1.043 local terms energy: -189.852350 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1036.241795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.241795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.353534 (E_RNA) where: Base-Base interactions energy: -707.361 where: short stacking energy: -305.841 Base-Backbone interact. energy: -1.297 local terms energy: -327.695883 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -60.120 flat angles C4'-P-C4' energy: -71.656 flat angles P-C4'-P energy: -46.848 tors. eta vs tors. theta energy: -86.327 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1052.058553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.058553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.203929 (E_RNA) where: Base-Base interactions energy: -696.366 where: short stacking energy: -322.476 Base-Backbone interact. energy: -0.757 local terms energy: -355.080699 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -74.659 flat angles P-C4'-P energy: -54.963 tors. eta vs tors. theta energy: -93.085 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -936.835626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.835626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.319271 (E_RNA) where: Base-Base interactions energy: -632.811 where: short stacking energy: -279.617 Base-Backbone interact. energy: -2.055 local terms energy: -302.452959 where: bonds (distance) C4'-P energy: -57.423 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -80.113 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -896.460217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.460217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.943451 (E_RNA) where: Base-Base interactions energy: -590.141 where: short stacking energy: -255.476 Base-Backbone interact. energy: -1.134 local terms energy: -305.668407 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -67.193 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -77.043 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -775.292856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.292856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.469893 (E_RNA) where: Base-Base interactions energy: -500.601 where: short stacking energy: -227.267 Base-Backbone interact. energy: -1.915 local terms energy: -272.954125 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -56.770 flat angles C4'-P-C4' energy: -57.380 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -64.566 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -713.302052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.302052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.615338 (E_RNA) where: Base-Base interactions energy: -449.416 where: short stacking energy: -198.998 Base-Backbone interact. energy: 1.157 local terms energy: -265.355795 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -59.340 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: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -726.047742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.047742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.345067 (E_RNA) where: Base-Base interactions energy: -458.451 where: short stacking energy: -206.093 Base-Backbone interact. energy: 1.491 local terms energy: -269.384783 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -60.570 flat angles C4'-P-C4' energy: -61.063 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -638.143058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.143058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.770106 (E_RNA) where: Base-Base interactions energy: -389.685 where: short stacking energy: -185.322 Base-Backbone interact. energy: -0.772 local terms energy: -248.313375 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -611.406543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.406543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320354 (E_RNA) where: Base-Base interactions energy: -368.473 where: short stacking energy: -181.180 Base-Backbone interact. energy: 1.058 local terms energy: -244.905432 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -567.204332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356202 (E_RNA) where: Base-Base interactions energy: -365.278 where: short stacking energy: -171.678 Base-Backbone interact. energy: -1.434 local terms energy: -201.643659 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1030.087500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.087500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.455625 (E_RNA) where: Base-Base interactions energy: -689.795 where: short stacking energy: -323.090 Base-Backbone interact. energy: -1.509 local terms energy: -339.150816 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -65.770 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -97.286 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1011.411170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.411170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.880358 (E_RNA) where: Base-Base interactions energy: -671.544 where: short stacking energy: -300.703 Base-Backbone interact. energy: -0.133 local terms energy: -340.203650 where: bonds (distance) C4'-P energy: -62.818 bonds (distance) P-C4' energy: -61.870 flat angles C4'-P-C4' energy: -71.579 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -95.088 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -962.605206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.605206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.898210 (E_RNA) where: Base-Base interactions energy: -638.812 where: short stacking energy: -285.850 Base-Backbone interact. energy: -0.042 local terms energy: -324.044124 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -69.432 flat angles C4'-P-C4' energy: -68.361 flat angles P-C4'-P energy: -46.523 tors. eta vs tors. theta energy: -86.325 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -887.411358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.411358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.647935 (E_RNA) where: Base-Base interactions energy: -570.892 where: short stacking energy: -255.691 Base-Backbone interact. energy: -1.389 local terms energy: -315.367385 where: bonds (distance) C4'-P energy: -60.276 bonds (distance) P-C4' energy: -59.468 flat angles C4'-P-C4' energy: -64.184 flat angles P-C4'-P energy: -51.608 tors. eta vs tors. theta energy: -79.832 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -756.552097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.552097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.085540 (E_RNA) where: Base-Base interactions energy: -482.235 where: short stacking energy: -238.127 Base-Backbone interact. energy: -0.122 local terms energy: -274.728464 where: bonds (distance) C4'-P energy: -52.507 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -763.696990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.696990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.940841 (E_RNA) where: Base-Base interactions energy: -490.566 where: short stacking energy: -230.240 Base-Backbone interact. energy: 0.782 local terms energy: -274.156779 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -57.611 flat angles C4'-P-C4' energy: -65.354 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -53.361 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -687.799892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.799892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.350594 (E_RNA) where: Base-Base interactions energy: -463.621 where: short stacking energy: -185.752 Base-Backbone interact. energy: 0.280 local terms energy: -225.010292 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -690.461757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.461757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.015786 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -208.361 Base-Backbone interact. energy: 2.553 local terms energy: -256.166502 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -53.289 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -58.047 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -587.841665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.841665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772993 (E_RNA) where: Base-Base interactions energy: -356.237 where: short stacking energy: -171.615 Base-Backbone interact. energy: -0.534 local terms energy: -232.002369 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -59.482 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -602.731330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598499 (E_RNA) where: Base-Base interactions energy: -381.872 where: short stacking energy: -164.518 Base-Backbone interact. energy: 1.625 local terms energy: -223.351944 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1034.302740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.302740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.955433 (E_RNA) where: Base-Base interactions energy: -679.964 where: short stacking energy: -313.474 Base-Backbone interact. energy: -0.855 local terms energy: -354.137117 where: bonds (distance) C4'-P energy: -61.677 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -74.182 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -101.055 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1002.223055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.223055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.630182 (E_RNA) where: Base-Base interactions energy: -674.066 where: short stacking energy: -284.851 Base-Backbone interact. energy: 0.226 local terms energy: -328.790996 where: bonds (distance) C4'-P energy: -63.886 bonds (distance) P-C4' energy: -59.992 flat angles C4'-P-C4' energy: -66.109 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -90.957 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -942.877566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.877566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.086300 (E_RNA) where: Base-Base interactions energy: -619.684 where: short stacking energy: -287.109 Base-Backbone interact. energy: -2.850 local terms energy: -320.552591 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -62.513 flat angles P-C4'-P energy: -55.364 tors. eta vs tors. theta energy: -80.219 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -916.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.710771 (E_RNA) where: Base-Base interactions energy: -610.997 where: short stacking energy: -285.439 Base-Backbone interact. energy: 5.145 local terms energy: -310.858631 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -67.484 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -87.362 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -785.386181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.386181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.330048 (E_RNA) where: Base-Base interactions energy: -503.398 where: short stacking energy: -228.598 Base-Backbone interact. energy: -2.956 local terms energy: -279.975659 where: bonds (distance) C4'-P energy: -66.204 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -58.960 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: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -751.564233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.564233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.926218 (E_RNA) where: Base-Base interactions energy: -504.770 where: short stacking energy: -220.098 Base-Backbone interact. energy: -2.062 local terms energy: -245.094225 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -52.881 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -717.053340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.053340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.326802 (E_RNA) where: Base-Base interactions energy: -456.515 where: short stacking energy: -197.725 Base-Backbone interact. energy: -0.041 local terms energy: -260.771452 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -54.205 flat angles C4'-P-C4' energy: -56.316 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -667.711159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.711159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.139541 (E_RNA) where: Base-Base interactions energy: -435.835 where: short stacking energy: -193.215 Base-Backbone interact. energy: 0.234 local terms energy: -232.538642 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -597.864009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.864009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511803 (E_RNA) where: Base-Base interactions energy: -373.766 where: short stacking energy: -171.715 Base-Backbone interact. energy: -0.930 local terms energy: -223.815435 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -35.527 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: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -558.988985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.988985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.243429 (E_RNA) where: Base-Base interactions energy: -344.142 where: short stacking energy: -145.177 Base-Backbone interact. energy: 2.772 local terms energy: -217.872665 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -43.580 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1047.957175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.957175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.301391 (E_RNA) where: Base-Base interactions energy: -689.481 where: short stacking energy: -327.568 Base-Backbone interact. energy: -1.249 local terms energy: -357.572107 where: bonds (distance) C4'-P energy: -63.874 bonds (distance) P-C4' energy: -62.754 flat angles C4'-P-C4' energy: -72.854 flat angles P-C4'-P energy: -56.918 tors. eta vs tors. theta energy: -101.172 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -998.802306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.802306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.935647 (E_RNA) where: Base-Base interactions energy: -658.085 where: short stacking energy: -297.591 Base-Backbone interact. energy: 1.209 local terms energy: -342.059589 where: bonds (distance) C4'-P energy: -62.333 bonds (distance) P-C4' energy: -63.994 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -97.656 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -948.440558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.440558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.617875 (E_RNA) where: Base-Base interactions energy: -642.657 where: short stacking energy: -289.542 Base-Backbone interact. energy: -1.211 local terms energy: -305.749967 where: bonds (distance) C4'-P energy: -60.568 bonds (distance) P-C4' energy: -64.641 flat angles C4'-P-C4' energy: -57.728 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -84.292 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -907.549007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.549007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.252488 (E_RNA) where: Base-Base interactions energy: -602.011 where: short stacking energy: -269.257 Base-Backbone interact. energy: -0.560 local terms energy: -305.681834 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -88.866 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -759.464718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.464718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.826881 (E_RNA) where: Base-Base interactions energy: -484.984 where: short stacking energy: -209.181 Base-Backbone interact. energy: -0.980 local terms energy: -273.863732 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -59.511 flat angles C4'-P-C4' energy: -61.477 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -770.597968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.597968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.907462 (E_RNA) where: Base-Base interactions energy: -482.050 where: short stacking energy: -220.918 Base-Backbone interact. energy: -1.185 local terms energy: -287.672194 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -669.198494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.198494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.958662 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -183.701 Base-Backbone interact. energy: -0.704 local terms energy: -248.074389 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -615.603201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.603201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.655459 (E_RNA) where: Base-Base interactions energy: -385.694 where: short stacking energy: -181.851 Base-Backbone interact. energy: 0.659 local terms energy: -231.620532 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -31.873 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -640.418672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.418672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.940992 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -172.759 Base-Backbone interact. energy: -1.117 local terms energy: -250.386384 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -569.197747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.197747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288404 (E_RNA) where: Base-Base interactions energy: -367.305 where: short stacking energy: -156.494 Base-Backbone interact. energy: -1.383 local terms energy: -201.600776 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -37.018 tors. eta vs tors. theta energy: -31.645 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: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1031.864179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.864179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.279856 (E_RNA) where: Base-Base interactions energy: -681.400 where: short stacking energy: -314.547 Base-Backbone interact. energy: -0.151 local terms energy: -350.728494 where: bonds (distance) C4'-P energy: -69.547 bonds (distance) P-C4' energy: -69.874 flat angles C4'-P-C4' energy: -65.059 flat angles P-C4'-P energy: -49.641 tors. eta vs tors. theta energy: -96.608 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1007.678606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.678606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.880726 (E_RNA) where: Base-Base interactions energy: -673.405 where: short stacking energy: -295.462 Base-Backbone interact. energy: -2.043 local terms energy: -332.432587 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -71.847 flat angles P-C4'-P energy: -48.257 tors. eta vs tors. theta energy: -83.965 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -982.339703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.339703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.120619 (E_RNA) where: Base-Base interactions energy: -664.509 where: short stacking energy: -299.755 Base-Backbone interact. energy: -1.107 local terms energy: -317.504567 where: bonds (distance) C4'-P energy: -60.023 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -84.689 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -913.171480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.171480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.883696 (E_RNA) where: Base-Base interactions energy: -603.071 where: short stacking energy: -271.781 Base-Backbone interact. energy: -1.585 local terms energy: -309.227994 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -86.418 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -791.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.755201 (E_RNA) where: Base-Base interactions energy: -497.672 where: short stacking energy: -226.436 Base-Backbone interact. energy: -0.598 local terms energy: -293.484393 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -70.759 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -720.144761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.144761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.615895 (E_RNA) where: Base-Base interactions energy: -469.315 where: short stacking energy: -204.542 Base-Backbone interact. energy: -0.571 local terms energy: -250.729940 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -53.501 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -666.768057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.768057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.243739 (E_RNA) where: Base-Base interactions energy: -412.201 where: short stacking energy: -191.729 Base-Backbone interact. energy: -1.910 local terms energy: -254.132183 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -66.251 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -39.115 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 1.476 (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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -638.279476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.279476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.021851 (E_RNA) where: Base-Base interactions energy: -401.851 where: short stacking energy: -176.480 Base-Backbone interact. energy: 2.152 local terms energy: -239.323645 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -53.456 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -47.034 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -593.956850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.956850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.668449 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -167.551 Base-Backbone interact. energy: -1.450 local terms energy: -209.467850 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -54.335 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -595.942344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.298841 (E_RNA) where: Base-Base interactions energy: -374.676 where: short stacking energy: -166.881 Base-Backbone interact. energy: 1.217 local terms energy: -222.839665 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -55.823 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1025.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.479373 (E_RNA) where: Base-Base interactions energy: -694.550 where: short stacking energy: -324.238 Base-Backbone interact. energy: -0.818 local terms energy: -330.110914 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -71.232 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -94.475 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -997.176753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.176753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.280565 (E_RNA) where: Base-Base interactions energy: -686.521 where: short stacking energy: -300.381 Base-Backbone interact. energy: -1.222 local terms energy: -309.538422 where: bonds (distance) C4'-P energy: -64.036 bonds (distance) P-C4' energy: -63.541 flat angles C4'-P-C4' energy: -68.794 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -954.933417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.933417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.275123 (E_RNA) where: Base-Base interactions energy: -631.930 where: short stacking energy: -273.170 Base-Backbone interact. energy: -2.496 local terms energy: -320.849621 where: bonds (distance) C4'-P energy: -59.854 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -66.470 flat angles P-C4'-P energy: -52.392 tors. eta vs tors. theta energy: -83.852 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -901.230283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.230283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.549133 (E_RNA) where: Base-Base interactions energy: -583.182 where: short stacking energy: -266.337 Base-Backbone interact. energy: -1.858 local terms energy: -316.509051 where: bonds (distance) C4'-P energy: -64.443 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -68.684 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -801.409121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.409121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.613950 (E_RNA) where: Base-Base interactions energy: -520.338 where: short stacking energy: -228.662 Base-Backbone interact. energy: -0.583 local terms energy: -280.693096 where: bonds (distance) C4'-P energy: -55.073 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -55.184 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -719.580367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.580367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.818573 (E_RNA) where: Base-Base interactions energy: -472.523 where: short stacking energy: -203.110 Base-Backbone interact. energy: 0.508 local terms energy: -247.804111 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -56.083 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -53.745 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -674.368290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.368290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.885839 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -195.613 Base-Backbone interact. energy: 0.535 local terms energy: -247.016299 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -52.685 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -622.305196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.305196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.668243 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -179.283 Base-Backbone interact. energy: 3.879 local terms energy: -236.448072 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -52.150 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -614.797960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.797960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.284309 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -193.407 Base-Backbone interact. energy: 3.437 local terms energy: -237.375792 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -600.815126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.815126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020444 (E_RNA) where: Base-Base interactions energy: -377.570 where: short stacking energy: -167.526 Base-Backbone interact. energy: 0.888 local terms energy: -225.337840 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -51.612 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1038.707322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.707322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.893401 (E_RNA) where: Base-Base interactions energy: -697.991 where: short stacking energy: -325.893 Base-Backbone interact. energy: -1.346 local terms energy: -339.555717 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -68.022 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -101.813 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1003.538423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.538423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.031426 (E_RNA) where: Base-Base interactions energy: -670.320 where: short stacking energy: -303.365 Base-Backbone interact. energy: -2.340 local terms energy: -331.372213 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -67.128 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -84.014 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -968.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.715945 (E_RNA) where: Base-Base interactions energy: -637.981 where: short stacking energy: -303.960 Base-Backbone interact. energy: -0.708 local terms energy: -330.026917 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -59.776 flat angles C4'-P-C4' energy: -70.684 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -91.542 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -905.168419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.168419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.651016 (E_RNA) where: Base-Base interactions energy: -606.799 where: short stacking energy: -280.184 Base-Backbone interact. energy: 1.178 local terms energy: -300.029311 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -69.590 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -792.625925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.625925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.477210 (E_RNA) where: Base-Base interactions energy: -511.159 where: short stacking energy: -235.979 Base-Backbone interact. energy: -2.718 local terms energy: -279.599477 where: bonds (distance) C4'-P energy: -54.995 bonds (distance) P-C4' energy: -62.086 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -59.884 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -722.539221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.539221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.663788 (E_RNA) where: Base-Base interactions energy: -466.705 where: short stacking energy: -221.848 Base-Backbone interact. energy: -0.769 local terms energy: -255.190456 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -62.748 flat angles C4'-P-C4' energy: -57.925 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -668.188156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.188156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.011029 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -197.942 Base-Backbone interact. energy: 1.520 local terms energy: -265.781763 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -75.891 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -51.802 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -617.246628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.246628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.574361 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -174.287 Base-Backbone interact. energy: -1.099 local terms energy: -225.527900 where: bonds (distance) C4'-P energy: -49.233 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -36.996 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: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -584.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984948 (E_RNA) where: Base-Base interactions energy: -351.590 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.632 local terms energy: -232.761980 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -36.181 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -553.772180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.112670 (E_RNA) where: Base-Base interactions energy: -340.134 where: short stacking energy: -158.066 Base-Backbone interact. energy: -1.069 local terms energy: -213.910010 where: bonds (distance) C4'-P energy: -48.187 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1030.520413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.520413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.753257 (E_RNA) where: Base-Base interactions energy: -677.215 where: short stacking energy: -327.680 Base-Backbone interact. energy: 1.321 local terms energy: -354.858947 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -71.511 flat angles P-C4'-P energy: -50.632 tors. eta vs tors. theta energy: -100.505 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1025.927643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.927643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.051414 (E_RNA) where: Base-Base interactions energy: -686.151 where: short stacking energy: -309.174 Base-Backbone interact. energy: -1.564 local terms energy: -338.336215 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -66.018 flat angles C4'-P-C4' energy: -67.690 flat angles P-C4'-P energy: -44.887 tors. eta vs tors. theta energy: -92.499 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -953.831563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.831563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.126265 (E_RNA) where: Base-Base interactions energy: -629.373 where: short stacking energy: -297.642 Base-Backbone interact. energy: -0.308 local terms energy: -324.445748 where: bonds (distance) C4'-P energy: -62.686 bonds (distance) P-C4' energy: -63.391 flat angles C4'-P-C4' energy: -70.747 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -903.772137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.772137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.320945 (E_RNA) where: Base-Base interactions energy: -599.005 where: short stacking energy: -275.774 Base-Backbone interact. energy: -1.579 local terms energy: -303.736127 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -63.653 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -83.123 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -753.158884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.158884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.406431 (E_RNA) where: Base-Base interactions energy: -469.524 where: short stacking energy: -204.932 Base-Backbone interact. energy: -0.846 local terms energy: -283.036103 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -65.513 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -719.191919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.191919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.841980 (E_RNA) where: Base-Base interactions energy: -450.743 where: short stacking energy: -215.422 Base-Backbone interact. energy: -0.449 local terms energy: -268.650704 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -67.104 flat angles P-C4'-P energy: -41.747 tors. eta vs tors. theta energy: -51.953 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -672.205874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.205874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.893032 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -214.220 Base-Backbone interact. energy: -2.186 local terms energy: -254.803878 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -46.790 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: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -648.738394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.907441 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -200.887 Base-Backbone interact. energy: 0.073 local terms energy: -218.152899 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -599.257711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900192 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -169.538 Base-Backbone interact. energy: -1.102 local terms energy: -226.111915 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -555.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.789490 (E_RNA) where: Base-Base interactions energy: -344.614 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.608 local terms energy: -210.567517 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1046.402946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.402946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.777277 (E_RNA) where: Base-Base interactions energy: -695.330 where: short stacking energy: -297.224 Base-Backbone interact. energy: -1.409 local terms energy: -350.038098 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -70.958 flat angles C4'-P-C4' energy: -71.136 flat angles P-C4'-P energy: -51.297 tors. eta vs tors. theta energy: -92.847 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -997.471111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.471111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.877968 (E_RNA) where: Base-Base interactions energy: -643.313 where: short stacking energy: -308.491 Base-Backbone interact. energy: -1.369 local terms energy: -353.196054 where: bonds (distance) C4'-P energy: -61.508 bonds (distance) P-C4' energy: -69.842 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -46.609 tors. eta vs tors. theta energy: -103.247 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -944.835245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.835245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.973267 (E_RNA) where: Base-Base interactions energy: -614.861 where: short stacking energy: -295.690 Base-Backbone interact. energy: -0.436 local terms energy: -329.676730 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -62.984 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -48.185 tors. eta vs tors. theta energy: -87.651 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -889.979131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.979131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.148257 (E_RNA) where: Base-Base interactions energy: -590.537 where: short stacking energy: -256.316 Base-Backbone interact. energy: -1.151 local terms energy: -298.460154 where: bonds (distance) C4'-P energy: -58.112 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -64.635 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -68.479 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -744.328455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.328455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.602879 (E_RNA) where: Base-Base interactions energy: -459.698 where: short stacking energy: -221.165 Base-Backbone interact. energy: 0.461 local terms energy: -285.365666 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -68.463 flat angles C4'-P-C4' energy: -64.333 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -749.553643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.553643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.732833 (E_RNA) where: Base-Base interactions energy: -482.566 where: short stacking energy: -223.582 Base-Backbone interact. energy: -1.291 local terms energy: -265.875491 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -59.192 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -664.299569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.299569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.371174 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -178.062 Base-Backbone interact. energy: 0.039 local terms energy: -264.824593 where: bonds (distance) C4'-P energy: -50.897 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -56.288 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -661.446775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.446775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.135428 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -195.444 Base-Backbone interact. energy: 1.107 local terms energy: -258.116983 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -56.325 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -58.937 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -598.692481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.331187 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -160.703 Base-Backbone interact. energy: 1.068 local terms energy: -242.796051 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -37.098 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: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -560.575872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628640 (E_RNA) where: Base-Base interactions energy: -349.264 where: short stacking energy: -154.528 Base-Backbone interact. energy: -1.697 local terms energy: -210.667915 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -64.238 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -24.454 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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1022.584318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.584318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.546791 (E_RNA) where: Base-Base interactions energy: -700.603 where: short stacking energy: -308.108 Base-Backbone interact. energy: -1.919 local terms energy: -321.025170 where: bonds (distance) C4'-P energy: -62.737 bonds (distance) P-C4' energy: -61.360 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -46.091 tors. eta vs tors. theta energy: -85.060 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1017.411670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.411670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.001555 (E_RNA) where: Base-Base interactions energy: -703.269 where: short stacking energy: -321.546 Base-Backbone interact. energy: -1.170 local terms energy: -313.562641 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -58.530 flat angles C4'-P-C4' energy: -65.507 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -95.045 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -968.020424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.020424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.432122 (E_RNA) where: Base-Base interactions energy: -640.641 where: short stacking energy: -288.516 Base-Backbone interact. energy: 0.632 local terms energy: -328.423157 where: bonds (distance) C4'-P energy: -54.489 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -73.547 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -90.994 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -887.736799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.736799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.963796 (E_RNA) where: Base-Base interactions energy: -599.913 where: short stacking energy: -282.198 Base-Backbone interact. energy: 0.009 local terms energy: -288.060277 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -61.510 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -82.647 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -741.707281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.707281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.919638 (E_RNA) where: Base-Base interactions energy: -468.464 where: short stacking energy: -229.993 Base-Backbone interact. energy: -0.007 local terms energy: -273.448374 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -65.227 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -730.449930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.449930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.522773 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -200.221 Base-Backbone interact. energy: -0.966 local terms energy: -288.296262 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -65.261 flat angles P-C4'-P energy: -49.673 tors. eta vs tors. theta energy: -61.438 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -632.840261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.840261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.560801 (E_RNA) where: Base-Base interactions energy: -387.046 where: short stacking energy: -172.416 Base-Backbone interact. energy: -1.798 local terms energy: -244.716922 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -57.218 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -36.234 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -658.852571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.852571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.291763 (E_RNA) where: Base-Base interactions energy: -399.974 where: short stacking energy: -193.416 Base-Backbone interact. energy: -1.586 local terms energy: -257.731732 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -52.523 flat angles C4'-P-C4' energy: -60.657 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -586.675495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.675495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165555 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -160.610 Base-Backbone interact. energy: 3.311 local terms energy: -225.908070 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -558.416799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.416799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747630 (E_RNA) where: Base-Base interactions energy: -352.221 where: short stacking energy: -157.196 Base-Backbone interact. energy: -1.099 local terms energy: -205.427394 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1026.451674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.451674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.984156 (E_RNA) where: Base-Base interactions energy: -688.795 where: short stacking energy: -313.535 Base-Backbone interact. energy: -0.681 local terms energy: -337.508635 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -96.390 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1007.484672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.484672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.513971 (E_RNA) where: Base-Base interactions energy: -675.292 where: short stacking energy: -300.754 Base-Backbone interact. energy: -1.451 local terms energy: -330.770689 where: bonds (distance) C4'-P energy: -63.201 bonds (distance) P-C4' energy: -61.359 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -96.014 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -953.504271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.504271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.493549 (E_RNA) where: Base-Base interactions energy: -627.253 where: short stacking energy: -298.412 Base-Backbone interact. energy: 2.115 local terms energy: -329.355747 where: bonds (distance) C4'-P energy: -59.567 bonds (distance) P-C4' energy: -65.699 flat angles C4'-P-C4' energy: -67.021 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -88.279 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: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -893.550658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.550658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.136441 (E_RNA) where: Base-Base interactions energy: -599.786 where: short stacking energy: -264.763 Base-Backbone interact. energy: 0.608 local terms energy: -294.958540 where: bonds (distance) C4'-P energy: -67.181 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -747.740832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.740832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.110103 (E_RNA) where: Base-Base interactions energy: -482.916 where: short stacking energy: -242.923 Base-Backbone interact. energy: -2.186 local terms energy: -263.007924 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -68.923 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: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -732.627700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.627700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.998346 (E_RNA) where: Base-Base interactions energy: -474.239 where: short stacking energy: -201.713 Base-Backbone interact. energy: 0.223 local terms energy: -258.982425 where: bonds (distance) C4'-P energy: -63.998 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -709.223611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.223611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.694662 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -207.960 Base-Backbone interact. energy: 2.547 local terms energy: -277.954046 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -68.857 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -632.251515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.251515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.605271 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -176.792 Base-Backbone interact. energy: 4.759 local terms energy: -238.979997 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -546.466168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.894006 (E_RNA) where: Base-Base interactions energy: -334.857 where: short stacking energy: -140.865 Base-Backbone interact. energy: 4.585 local terms energy: -222.622405 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -553.653212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.046959 (E_RNA) where: Base-Base interactions energy: -322.781 where: short stacking energy: -139.320 Base-Backbone interact. energy: -0.988 local terms energy: -230.277529 where: bonds (distance) C4'-P energy: -59.321 bonds (distance) P-C4' energy: -53.008 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -39.783 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1035.496597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.496597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.841530 (E_RNA) where: Base-Base interactions energy: -689.428 where: short stacking energy: -315.558 Base-Backbone interact. energy: -0.266 local terms energy: -346.147090 where: bonds (distance) C4'-P energy: -68.875 bonds (distance) P-C4' energy: -63.969 flat angles C4'-P-C4' energy: -77.105 flat angles P-C4'-P energy: -43.017 tors. eta vs tors. theta energy: -93.181 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -997.960874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.960874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.013017 (E_RNA) where: Base-Base interactions energy: -659.682 where: short stacking energy: -284.389 Base-Backbone interact. energy: -0.088 local terms energy: -338.243487 where: bonds (distance) C4'-P energy: -59.458 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -97.361 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -950.607673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.607673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.914036 (E_RNA) where: Base-Base interactions energy: -627.450 where: short stacking energy: -296.427 Base-Backbone interact. energy: 4.354 local terms energy: -327.818090 where: bonds (distance) C4'-P energy: -65.648 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -66.029 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -901.267102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.267102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.043056 (E_RNA) where: Base-Base interactions energy: -606.681 where: short stacking energy: -248.927 Base-Backbone interact. energy: 1.714 local terms energy: -297.076528 where: bonds (distance) C4'-P energy: -55.121 bonds (distance) P-C4' energy: -59.429 flat angles C4'-P-C4' energy: -73.812 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -736.507186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.507186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.929826 (E_RNA) where: Base-Base interactions energy: -473.012 where: short stacking energy: -217.330 Base-Backbone interact. energy: -0.547 local terms energy: -263.370586 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -70.584 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -700.530856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.530856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.998218 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -188.643 Base-Backbone interact. energy: 0.303 local terms energy: -260.997428 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -691.212035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.212035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.605775 (E_RNA) where: Base-Base interactions energy: -437.500 where: short stacking energy: -211.944 Base-Backbone interact. energy: 0.971 local terms energy: -255.076806 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -649.537116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.537116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.059355 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -198.039 Base-Backbone interact. energy: -1.228 local terms energy: -221.982339 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -49.166 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: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -545.173222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.766882 (E_RNA) where: Base-Base interactions energy: -349.941 where: short stacking energy: -157.029 Base-Backbone interact. energy: -1.205 local terms energy: -194.621505 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -541.182147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.626570 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.160 local terms energy: -197.703658 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1032.571248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.571248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.177490 (E_RNA) where: Base-Base interactions energy: -678.193 where: short stacking energy: -300.166 Base-Backbone interact. energy: -1.066 local terms energy: -353.918775 where: bonds (distance) C4'-P energy: -60.622 bonds (distance) P-C4' energy: -71.292 flat angles C4'-P-C4' energy: -69.194 flat angles P-C4'-P energy: -58.545 tors. eta vs tors. theta energy: -94.265 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1017.940408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.161969 (E_RNA) where: Base-Base interactions energy: -677.845 where: short stacking energy: -308.634 Base-Backbone interact. energy: -1.192 local terms energy: -339.125300 where: bonds (distance) C4'-P energy: -64.774 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -68.460 flat angles P-C4'-P energy: -47.810 tors. eta vs tors. theta energy: -94.764 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1007.791418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.791418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.136199 (E_RNA) where: Base-Base interactions energy: -657.447 where: short stacking energy: -315.395 Base-Backbone interact. energy: -2.195 local terms energy: -348.494775 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -71.718 flat angles C4'-P-C4' energy: -72.510 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -98.266 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -900.382606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.382606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.787938 (E_RNA) where: Base-Base interactions energy: -590.558 where: short stacking energy: -252.460 Base-Backbone interact. energy: -2.346 local terms energy: -307.883691 where: bonds (distance) C4'-P energy: -62.094 bonds (distance) P-C4' energy: -56.480 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -75.047 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -780.708277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.708277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.075133 (E_RNA) where: Base-Base interactions energy: -494.336 where: short stacking energy: -232.776 Base-Backbone interact. energy: -0.598 local terms energy: -286.141689 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -68.602 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -708.177537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.177537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.312271 (E_RNA) where: Base-Base interactions energy: -456.930 where: short stacking energy: -190.161 Base-Backbone interact. energy: -2.291 local terms energy: -249.091316 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -707.055912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.055912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.739199 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -195.906 Base-Backbone interact. energy: -1.690 local terms energy: -280.099745 where: bonds (distance) C4'-P energy: -60.543 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -63.002 flat angles P-C4'-P energy: -45.061 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -634.469915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.469915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.859120 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -197.717 Base-Backbone interact. energy: -1.830 local terms energy: -239.012593 where: bonds (distance) C4'-P energy: -56.008 bonds (distance) P-C4' energy: -65.427 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -32.289 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: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -550.800912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.462662 (E_RNA) where: Base-Base interactions energy: -350.557 where: short stacking energy: -138.814 Base-Backbone interact. energy: -1.617 local terms energy: -199.288553 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -530.181904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.181904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801346 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -148.647 Base-Backbone interact. energy: 2.986 local terms energy: -206.302422 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1019.704598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.704598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.211072 (E_RNA) where: Base-Base interactions energy: -676.303 where: short stacking energy: -314.414 Base-Backbone interact. energy: -0.564 local terms energy: -343.343735 where: bonds (distance) C4'-P energy: -66.060 bonds (distance) P-C4' energy: -62.659 flat angles C4'-P-C4' energy: -59.252 flat angles P-C4'-P energy: -55.334 tors. eta vs tors. theta energy: -100.039 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1007.211491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.211491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.013744 (E_RNA) where: Base-Base interactions energy: -660.794 where: short stacking energy: -306.656 Base-Backbone interact. energy: -1.126 local terms energy: -346.093222 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -65.833 flat angles C4'-P-C4' energy: -76.152 flat angles P-C4'-P energy: -49.431 tors. eta vs tors. theta energy: -95.060 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: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -973.775513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.775513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.139647 (E_RNA) where: Base-Base interactions energy: -667.333 where: short stacking energy: -304.805 Base-Backbone interact. energy: 3.187 local terms energy: -309.994122 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -56.322 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -91.270 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -895.927112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.927112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.443181 (E_RNA) where: Base-Base interactions energy: -587.478 where: short stacking energy: -251.715 Base-Backbone interact. energy: -1.880 local terms energy: -307.084920 where: bonds (distance) C4'-P energy: -59.987 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -64.293 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -77.975 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: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -791.776608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.776608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.033080 (E_RNA) where: Base-Base interactions energy: -484.124 where: short stacking energy: -250.214 Base-Backbone interact. energy: -0.280 local terms energy: -307.629191 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -61.702 flat angles P-C4'-P energy: -45.824 tors. eta vs tors. theta energy: -79.047 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -732.352792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.352792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.936472 (E_RNA) where: Base-Base interactions energy: -465.500 where: short stacking energy: -213.789 Base-Backbone interact. energy: 2.252 local terms energy: -269.688494 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -57.305 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -708.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.890702 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -208.752 Base-Backbone interact. energy: -0.767 local terms energy: -266.231262 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -66.672 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -590.390412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.390412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808323 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -168.730 Base-Backbone interact. energy: 1.563 local terms energy: -219.643666 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -62.957 flat angles C4'-P-C4' energy: -49.359 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -588.847611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.847611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781080 (E_RNA) where: Base-Base interactions energy: -363.067 where: short stacking energy: -165.748 Base-Backbone interact. energy: 0.225 local terms energy: -226.939783 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -58.254 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -542.986108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608270 (E_RNA) where: Base-Base interactions energy: -328.165 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.540 local terms energy: -214.903685 where: bonds (distance) C4'-P energy: -58.120 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1037.056161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.056161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.473457 (E_RNA) where: Base-Base interactions energy: -693.632 where: short stacking energy: -323.080 Base-Backbone interact. energy: -0.825 local terms energy: -343.016593 where: bonds (distance) C4'-P energy: -64.000 bonds (distance) P-C4' energy: -59.662 flat angles C4'-P-C4' energy: -68.245 flat angles P-C4'-P energy: -52.921 tors. eta vs tors. theta energy: -98.188 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1014.724555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.724555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.279431 (E_RNA) where: Base-Base interactions energy: -673.381 where: short stacking energy: -295.269 Base-Backbone interact. energy: -1.952 local terms energy: -339.947232 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -61.731 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -96.846 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1008.234712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.234712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.244360 (E_RNA) where: Base-Base interactions energy: -674.292 where: short stacking energy: -314.397 Base-Backbone interact. energy: -0.779 local terms energy: -333.173624 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -75.306 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -94.623 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -891.025388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.025388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.655061 (E_RNA) where: Base-Base interactions energy: -583.408 where: short stacking energy: -266.377 Base-Backbone interact. energy: -2.298 local terms energy: -305.948992 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -65.873 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -79.607 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -742.327408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.327408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.497589 (E_RNA) where: Base-Base interactions energy: -475.168 where: short stacking energy: -246.680 Base-Backbone interact. energy: -0.269 local terms energy: -267.060347 where: bonds (distance) C4'-P energy: -60.830 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -44.820 tors. eta vs tors. theta energy: -71.722 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -748.768009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.768009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.138457 (E_RNA) where: Base-Base interactions energy: -467.099 where: short stacking energy: -212.175 Base-Backbone interact. energy: -0.218 local terms energy: -281.822048 where: bonds (distance) C4'-P energy: -63.130 bonds (distance) P-C4' energy: -66.676 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -54.676 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -734.699481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.699481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.537714 (E_RNA) where: Base-Base interactions energy: -480.226 where: short stacking energy: -216.899 Base-Backbone interact. energy: -1.761 local terms energy: -253.550590 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -574.855887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886925 (E_RNA) where: Base-Base interactions energy: -356.617 where: short stacking energy: -168.116 Base-Backbone interact. energy: 0.763 local terms energy: -221.032557 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 2.031 (S_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: 476 Temperature: 1.300000 Total energy: -600.733126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244196 (E_RNA) where: Base-Base interactions energy: -364.351 where: short stacking energy: -168.683 Base-Backbone interact. energy: -1.703 local terms energy: -235.189280 where: bonds (distance) C4'-P energy: -63.297 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -594.225312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.225312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634383 (E_RNA) where: Base-Base interactions energy: -380.174 where: short stacking energy: -170.799 Base-Backbone interact. energy: 0.098 local terms energy: -214.558299 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1022.535814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.535814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.846535 (E_RNA) where: Base-Base interactions energy: -677.396 where: short stacking energy: -312.273 Base-Backbone interact. energy: -1.085 local terms energy: -344.365169 where: bonds (distance) C4'-P energy: -63.807 bonds (distance) P-C4' energy: -67.470 flat angles C4'-P-C4' energy: -66.013 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -91.399 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -998.581557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.581557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.961287 (E_RNA) where: Base-Base interactions energy: -675.783 where: short stacking energy: -314.298 Base-Backbone interact. energy: -1.484 local terms energy: -321.693775 where: bonds (distance) C4'-P energy: -54.430 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -92.242 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -987.661044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.661044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.080756 (E_RNA) where: Base-Base interactions energy: -654.396 where: short stacking energy: -298.056 Base-Backbone interact. energy: -0.694 local terms energy: -332.990315 where: bonds (distance) C4'-P energy: -64.795 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -43.074 tors. eta vs tors. theta energy: -93.845 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -901.791034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.791034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.829153 (E_RNA) where: Base-Base interactions energy: -601.477 where: short stacking energy: -270.671 Base-Backbone interact. energy: -0.761 local terms energy: -300.591545 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -62.154 flat angles P-C4'-P energy: -41.923 tors. eta vs tors. theta energy: -74.564 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: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -727.343185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.343185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.031287 (E_RNA) where: Base-Base interactions energy: -466.894 where: short stacking energy: -221.815 Base-Backbone interact. energy: 1.524 local terms energy: -262.660890 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -64.364 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -42.209 tors. eta vs tors. theta energy: -55.535 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: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -729.275231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.275231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.601934 (E_RNA) where: Base-Base interactions energy: -482.687 where: short stacking energy: -218.290 Base-Backbone interact. energy: 1.182 local terms energy: -248.096924 where: bonds (distance) C4'-P energy: -50.107 bonds (distance) P-C4' energy: -60.488 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -697.103667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.103667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.048515 (E_RNA) where: Base-Base interactions energy: -461.322 where: short stacking energy: -219.175 Base-Backbone interact. energy: -1.806 local terms energy: -234.920721 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -54.275 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -46.054 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: 477 Temperature: 1.250000 Total energy: -635.368870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.368870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.614563 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -165.794 Base-Backbone interact. energy: 0.541 local terms energy: -242.011981 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -60.357 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -612.578205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.578205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.911835 (E_RNA) where: Base-Base interactions energy: -392.480 where: short stacking energy: -168.887 Base-Backbone interact. energy: -1.466 local terms energy: -218.965431 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -60.827 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -546.288176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.288176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.454366 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -146.402 Base-Backbone interact. energy: 0.591 local terms energy: -209.945322 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -27.370 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1014.969691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.969691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.260763 (E_RNA) where: Base-Base interactions energy: -674.749 where: short stacking energy: -299.887 Base-Backbone interact. energy: -2.207 local terms energy: -338.304570 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -69.279 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -88.467 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1006.344261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.344261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.005214 (E_RNA) where: Base-Base interactions energy: -668.676 where: short stacking energy: -324.340 Base-Backbone interact. energy: 0.544 local terms energy: -338.873908 where: bonds (distance) C4'-P energy: -62.764 bonds (distance) P-C4' energy: -60.843 flat angles C4'-P-C4' energy: -71.642 flat angles P-C4'-P energy: -40.504 tors. eta vs tors. theta energy: -103.122 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: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -995.805168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.805168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.891227 (E_RNA) where: Base-Base interactions energy: -670.671 where: short stacking energy: -301.819 Base-Backbone interact. energy: -2.599 local terms energy: -322.621446 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -64.973 flat angles C4'-P-C4' energy: -70.202 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -81.700 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -905.555050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.555050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.108821 (E_RNA) where: Base-Base interactions energy: -595.575 where: short stacking energy: -260.899 Base-Backbone interact. energy: -1.805 local terms energy: -308.728719 where: bonds (distance) C4'-P energy: -51.772 bonds (distance) P-C4' energy: -64.668 flat angles C4'-P-C4' energy: -69.247 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -734.569460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.569460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.798633 (E_RNA) where: Base-Base interactions energy: -469.590 where: short stacking energy: -222.483 Base-Backbone interact. energy: 2.840 local terms energy: -268.048209 where: bonds (distance) C4'-P energy: -60.658 bonds (distance) P-C4' energy: -58.177 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -737.854269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.854269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.146190 (E_RNA) where: Base-Base interactions energy: -490.895 where: short stacking energy: -202.509 Base-Backbone interact. energy: 0.614 local terms energy: -247.864723 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -52.511 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -688.500583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.500583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.414440 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -199.179 Base-Backbone interact. energy: -1.286 local terms energy: -261.725363 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -60.259 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -51.306 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -652.370835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.370835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.996118 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -198.202 Base-Backbone interact. energy: -1.202 local terms energy: -225.671217 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -39.965 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: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -642.705288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.705288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.159643 (E_RNA) where: Base-Base interactions energy: -398.663 where: short stacking energy: -198.618 Base-Backbone interact. energy: 0.800 local terms energy: -245.296932 where: bonds (distance) C4'-P energy: -52.772 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -566.017129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.017129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713093 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -145.085 Base-Backbone interact. energy: -0.658 local terms energy: -226.742453 where: bonds (distance) C4'-P energy: -56.891 bonds (distance) P-C4' energy: -60.283 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -30.069 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: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1025.634834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.634834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.969671 (E_RNA) where: Base-Base interactions energy: -698.035 where: short stacking energy: -339.181 Base-Backbone interact. energy: -0.516 local terms energy: -327.418595 where: bonds (distance) C4'-P energy: -59.053 bonds (distance) P-C4' energy: -62.418 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -50.621 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1015.167991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.167991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.507378 (E_RNA) where: Base-Base interactions energy: -686.695 where: short stacking energy: -304.330 Base-Backbone interact. energy: -0.352 local terms energy: -328.459994 where: bonds (distance) C4'-P energy: -50.738 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -52.313 tors. eta vs tors. theta energy: -90.157 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -956.738978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.738978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.917616 (E_RNA) where: Base-Base interactions energy: -636.742 where: short stacking energy: -297.982 Base-Backbone interact. energy: -0.780 local terms energy: -319.395641 where: bonds (distance) C4'-P energy: -52.172 bonds (distance) P-C4' energy: -64.992 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -44.070 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -919.248532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.248532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.628978 (E_RNA) where: Base-Base interactions energy: -616.604 where: short stacking energy: -265.326 Base-Backbone interact. energy: -2.405 local terms energy: -300.619650 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -57.669 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -74.401 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -768.763440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.763440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.966599 (E_RNA) where: Base-Base interactions energy: -475.318 where: short stacking energy: -234.932 Base-Backbone interact. energy: -1.452 local terms energy: -292.196241 where: bonds (distance) C4'-P energy: -62.527 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -66.921 flat angles P-C4'-P energy: -45.576 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -720.257289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.257289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.763345 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -221.690 Base-Backbone interact. energy: 0.461 local terms energy: -282.376245 where: bonds (distance) C4'-P energy: -66.271 bonds (distance) P-C4' energy: -65.956 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -682.157186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.157186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.731688 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -186.492 Base-Backbone interact. energy: -1.611 local terms energy: -245.057134 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -48.238 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -615.536595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.536595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.125601 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -171.240 Base-Backbone interact. energy: -1.536 local terms energy: -242.287272 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -617.591264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.591264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.016989 (E_RNA) where: Base-Base interactions energy: -366.651 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.556 local terms energy: -250.809834 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -537.663811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.671620 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -150.909 Base-Backbone interact. energy: 1.083 local terms energy: -211.092991 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -57.788 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1046.971630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.971630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.087101 (E_RNA) where: Base-Base interactions energy: -708.174 where: short stacking energy: -304.997 Base-Backbone interact. energy: -2.159 local terms energy: -336.754564 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -64.527 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -54.381 tors. eta vs tors. theta energy: -93.562 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -986.162799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.162799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.931753 (E_RNA) where: Base-Base interactions energy: -655.699 where: short stacking energy: -294.091 Base-Backbone interact. energy: -0.584 local terms energy: -330.648457 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -68.244 flat angles C4'-P-C4' energy: -78.569 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -977.378644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.378644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.785986 (E_RNA) where: Base-Base interactions energy: -636.399 where: short stacking energy: -300.088 Base-Backbone interact. energy: -0.254 local terms energy: -341.133512 where: bonds (distance) C4'-P energy: -59.452 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -75.619 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -97.865 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -893.979233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.979233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.413409 (E_RNA) where: Base-Base interactions energy: -603.736 where: short stacking energy: -262.259 Base-Backbone interact. energy: -2.573 local terms energy: -288.104122 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -758.154036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.154036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.523851 (E_RNA) where: Base-Base interactions energy: -476.657 where: short stacking energy: -232.573 Base-Backbone interact. energy: -0.746 local terms energy: -282.120991 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -59.979 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -726.640710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.640710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.250497 (E_RNA) where: Base-Base interactions energy: -460.768 where: short stacking energy: -217.034 Base-Backbone interact. energy: 1.087 local terms energy: -267.569603 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -59.782 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -760.343096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.343096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.570624 (E_RNA) where: Base-Base interactions energy: -489.829 where: short stacking energy: -231.242 Base-Backbone interact. energy: -1.029 local terms energy: -269.712979 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -625.653841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.653841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.797751 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.813 local terms energy: -225.957336 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -626.577606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.577606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.183044 (E_RNA) where: Base-Base interactions energy: -398.998 where: short stacking energy: -190.632 Base-Backbone interact. energy: 4.333 local terms energy: -232.518534 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -570.787258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.787258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.375199 (E_RNA) where: Base-Base interactions energy: -363.639 where: short stacking energy: -161.473 Base-Backbone interact. energy: -2.138 local terms energy: -205.597901 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -56.965 flat angles C4'-P-C4' energy: -48.575 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1032.082271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.082271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.303418 (E_RNA) where: Base-Base interactions energy: -702.633 where: short stacking energy: -316.019 Base-Backbone interact. energy: -0.270 local terms energy: -329.401049 where: bonds (distance) C4'-P energy: -55.448 bonds (distance) P-C4' energy: -61.558 flat angles C4'-P-C4' energy: -69.740 flat angles P-C4'-P energy: -43.767 tors. eta vs tors. theta energy: -98.889 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -987.487285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.487285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.612922 (E_RNA) where: Base-Base interactions energy: -644.390 where: short stacking energy: -317.457 Base-Backbone interact. energy: -1.885 local terms energy: -342.338165 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -97.740 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -972.268511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.268511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.544443 (E_RNA) where: Base-Base interactions energy: -637.594 where: short stacking energy: -270.971 Base-Backbone interact. energy: -0.592 local terms energy: -334.358812 where: bonds (distance) C4'-P energy: -67.702 bonds (distance) P-C4' energy: -62.429 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -47.722 tors. eta vs tors. theta energy: -82.802 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -901.263003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.263003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.676664 (E_RNA) where: Base-Base interactions energy: -595.451 where: short stacking energy: -255.644 Base-Backbone interact. energy: -1.699 local terms energy: -304.526184 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -82.785 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -771.716750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.716750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.848438 (E_RNA) where: Base-Base interactions energy: -493.322 where: short stacking energy: -236.024 Base-Backbone interact. energy: -1.343 local terms energy: -278.183396 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -41.411 tors. eta vs tors. theta energy: -64.202 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: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -741.775392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.775392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.153220 (E_RNA) where: Base-Base interactions energy: -477.768 where: short stacking energy: -221.556 Base-Backbone interact. energy: 2.080 local terms energy: -266.465048 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -65.142 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -57.056 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -698.485656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.485656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.933065 (E_RNA) where: Base-Base interactions energy: -441.657 where: short stacking energy: -199.626 Base-Backbone interact. energy: -1.649 local terms energy: -255.627001 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -631.380082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.380082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.181863 (E_RNA) where: Base-Base interactions energy: -379.115 where: short stacking energy: -191.138 Base-Backbone interact. energy: -3.580 local terms energy: -249.486505 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -60.130 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -629.679634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.679634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.187714 (E_RNA) where: Base-Base interactions energy: -388.882 where: short stacking energy: -185.100 Base-Backbone interact. energy: -0.950 local terms energy: -240.354945 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -40.958 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -593.399368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.399368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962828 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -160.983 Base-Backbone interact. energy: -2.351 local terms energy: -217.197862 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -31.419 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: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1025.350216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.350216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.471992 (E_RNA) where: Base-Base interactions energy: -683.349 where: short stacking energy: -299.869 Base-Backbone interact. energy: -0.368 local terms energy: -341.755341 where: bonds (distance) C4'-P energy: -63.949 bonds (distance) P-C4' energy: -66.390 flat angles C4'-P-C4' energy: -74.563 flat angles P-C4'-P energy: -48.995 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -975.394685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.394685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.659240 (E_RNA) where: Base-Base interactions energy: -636.821 where: short stacking energy: -313.505 Base-Backbone interact. energy: 0.550 local terms energy: -339.387551 where: bonds (distance) C4'-P energy: -62.562 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -68.907 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -96.777 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -981.647188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.647188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.137817 (E_RNA) where: Base-Base interactions energy: -654.517 where: short stacking energy: -299.762 Base-Backbone interact. energy: -1.292 local terms energy: -326.328807 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -71.616 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -90.579 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -929.002869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.002869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.058118 (E_RNA) where: Base-Base interactions energy: -617.829 where: short stacking energy: -274.578 Base-Backbone interact. energy: -1.575 local terms energy: -309.654991 where: bonds (distance) C4'-P energy: -59.831 bonds (distance) P-C4' energy: -63.088 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -79.108 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -779.486271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.486271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.685449 (E_RNA) where: Base-Base interactions energy: -508.508 where: short stacking energy: -216.449 Base-Backbone interact. energy: -0.356 local terms energy: -270.821991 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -736.511021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.511021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.789748 (E_RNA) where: Base-Base interactions energy: -474.757 where: short stacking energy: -221.013 Base-Backbone interact. energy: -0.905 local terms energy: -263.127801 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -69.881 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -655.549966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.549966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.127228 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -178.864 Base-Backbone interact. energy: -0.618 local terms energy: -239.237225 where: bonds (distance) C4'-P energy: -56.119 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -619.088532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.088532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.450916 (E_RNA) where: Base-Base interactions energy: -374.702 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.003 local terms energy: -244.746739 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -62.431 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -39.608 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -627.983782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.983782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.263902 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -189.803 Base-Backbone interact. energy: 3.705 local terms energy: -235.369486 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -541.319431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.243452 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -148.261 Base-Backbone interact. energy: -1.040 local terms energy: -201.171827 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -49.736 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1044.318515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.318515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.482184 (E_RNA) where: Base-Base interactions energy: -713.619 where: short stacking energy: -318.206 Base-Backbone interact. energy: 1.335 local terms energy: -332.197647 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -72.542 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -99.663 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1011.123817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.123817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.677837 (E_RNA) where: Base-Base interactions energy: -666.049 where: short stacking energy: -310.728 Base-Backbone interact. energy: 0.458 local terms energy: -346.086568 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -73.766 flat angles P-C4'-P energy: -51.616 tors. eta vs tors. theta energy: -90.426 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -943.450437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.450437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.884694 (E_RNA) where: Base-Base interactions energy: -619.685 where: short stacking energy: -298.965 Base-Backbone interact. energy: -0.667 local terms energy: -323.532692 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -56.452 flat angles C4'-P-C4' energy: -73.826 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -87.473 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -915.770974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.770974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.280916 (E_RNA) where: Base-Base interactions energy: -605.162 where: short stacking energy: -251.872 Base-Backbone interact. energy: -1.528 local terms energy: -309.590302 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -62.453 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -46.483 tors. eta vs tors. theta energy: -81.715 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -778.582596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.582596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.127163 (E_RNA) where: Base-Base interactions energy: -498.778 where: short stacking energy: -221.997 Base-Backbone interact. energy: -0.234 local terms energy: -280.115657 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -68.984 flat angles C4'-P-C4' energy: -60.759 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -56.127 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -707.813991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.813991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.431206 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -216.650 Base-Backbone interact. energy: -0.569 local terms energy: -267.531303 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -59.409 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: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -636.079486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.079486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.339111 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -182.781 Base-Backbone interact. energy: 1.237 local terms energy: -245.535577 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -41.262 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -601.205990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.205990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315479 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -167.563 Base-Backbone interact. energy: -1.324 local terms energy: -209.401662 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -48.088 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -592.260141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.260141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531247 (E_RNA) where: Base-Base interactions energy: -381.695 where: short stacking energy: -163.663 Base-Backbone interact. energy: 2.047 local terms energy: -212.883594 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -518.241135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.241135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.478119 (E_RNA) where: Base-Base interactions energy: -310.114 where: short stacking energy: -146.991 Base-Backbone interact. energy: -2.662 local terms energy: -209.702330 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -61.392 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1011.243974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.243974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.592550 (E_RNA) where: Base-Base interactions energy: -669.644 where: short stacking energy: -296.121 Base-Backbone interact. energy: -0.399 local terms energy: -341.548904 where: bonds (distance) C4'-P energy: -61.481 bonds (distance) P-C4' energy: -68.066 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -52.766 tors. eta vs tors. theta energy: -90.032 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -987.711526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.711526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.066044 (E_RNA) where: Base-Base interactions energy: -652.139 where: short stacking energy: -315.662 Base-Backbone interact. energy: -0.992 local terms energy: -334.935292 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -67.339 flat angles C4'-P-C4' energy: -75.124 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -90.670 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -966.614508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.614508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.813962 (E_RNA) where: Base-Base interactions energy: -639.208 where: short stacking energy: -321.092 Base-Backbone interact. energy: -1.916 local terms energy: -325.689824 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -57.864 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -101.649 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -906.544677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.196919 (E_RNA) where: Base-Base interactions energy: -607.223 where: short stacking energy: -256.639 Base-Backbone interact. energy: -1.708 local terms energy: -298.265317 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -69.450 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -73.729 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: 484 Temperature: 1.100000 Total energy: -772.279129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.279129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.598462 (E_RNA) where: Base-Base interactions energy: -503.609 where: short stacking energy: -234.862 Base-Backbone interact. energy: -2.080 local terms energy: -266.909628 where: bonds (distance) C4'-P energy: -59.253 bonds (distance) P-C4' energy: -61.046 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -733.800444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.800444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.258461 (E_RNA) where: Base-Base interactions energy: -474.472 where: short stacking energy: -219.681 Base-Backbone interact. energy: -2.093 local terms energy: -257.693270 where: bonds (distance) C4'-P energy: -55.915 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -665.755820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.755820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.375451 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -205.992 Base-Backbone interact. energy: 0.554 local terms energy: -238.963269 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -609.367451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.367451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516411 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -177.057 Base-Backbone interact. energy: -1.359 local terms energy: -225.149540 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -47.180 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -610.010661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.010661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.626989 (E_RNA) where: Base-Base interactions energy: -382.389 where: short stacking energy: -177.524 Base-Backbone interact. energy: -1.898 local terms energy: -226.339775 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -47.472 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: 484 Temperature: 1.350000 Total energy: -556.399470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.399470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.789605 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -153.758 Base-Backbone interact. energy: 0.057 local terms energy: -214.541013 where: bonds (distance) C4'-P energy: -56.047 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 2.390 (S_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: 485 Temperature: 0.900000 Total energy: -989.818561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.818561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.272256 (E_RNA) where: Base-Base interactions energy: -659.095 where: short stacking energy: -283.016 Base-Backbone interact. energy: -0.434 local terms energy: -330.743012 where: bonds (distance) C4'-P energy: -57.415 bonds (distance) P-C4' energy: -68.651 flat angles C4'-P-C4' energy: -69.832 flat angles P-C4'-P energy: -47.431 tors. eta vs tors. theta energy: -87.414 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -998.832374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.832374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.535121 (E_RNA) where: Base-Base interactions energy: -670.411 where: short stacking energy: -313.078 Base-Backbone interact. energy: 0.296 local terms energy: -329.419977 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -72.568 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -91.383 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -939.597010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.597010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.715084 (E_RNA) where: Base-Base interactions energy: -612.266 where: short stacking energy: -284.797 Base-Backbone interact. energy: -1.278 local terms energy: -326.171750 where: bonds (distance) C4'-P energy: -63.946 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -48.188 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -894.634240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.634240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.958129 (E_RNA) where: Base-Base interactions energy: -597.001 where: short stacking energy: -248.052 Base-Backbone interact. energy: -1.968 local terms energy: -295.988578 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -66.826 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -77.269 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -779.063517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.063517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.717305 (E_RNA) where: Base-Base interactions energy: -500.796 where: short stacking energy: -213.326 Base-Backbone interact. energy: -0.308 local terms energy: -278.612587 where: bonds (distance) C4'-P energy: -61.414 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -744.547723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.547723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.970969 (E_RNA) where: Base-Base interactions energy: -481.689 where: short stacking energy: -238.626 Base-Backbone interact. energy: -0.113 local terms energy: -263.168914 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -68.331 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: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -681.014745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.014745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.451540 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -194.615 Base-Backbone interact. energy: 1.373 local terms energy: -265.328726 where: bonds (distance) C4'-P energy: -52.703 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -629.049133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.049133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.158659 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -175.302 Base-Backbone interact. energy: 2.707 local terms energy: -237.778381 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -52.768 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -604.475425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.475425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529313 (E_RNA) where: Base-Base interactions energy: -361.022 where: short stacking energy: -191.784 Base-Backbone interact. energy: 1.937 local terms energy: -246.444400 where: bonds (distance) C4'-P energy: -61.523 bonds (distance) P-C4' energy: -54.100 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -43.393 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -566.565749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.565749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896510 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -149.057 Base-Backbone interact. energy: -1.805 local terms energy: -210.746600 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -55.903 flat angles C4'-P-C4' energy: -48.297 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1002.727578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.727578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.959043 (E_RNA) where: Base-Base interactions energy: -664.027 where: short stacking energy: -308.366 Base-Backbone interact. energy: -0.984 local terms energy: -337.947860 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -58.980 flat angles C4'-P-C4' energy: -69.091 flat angles P-C4'-P energy: -51.076 tors. eta vs tors. theta energy: -88.972 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -994.216275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.216275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.294049 (E_RNA) where: Base-Base interactions energy: -669.490 where: short stacking energy: -325.941 Base-Backbone interact. energy: -2.018 local terms energy: -322.785849 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -62.040 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -92.110 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -940.659421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.659421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.108270 (E_RNA) where: Base-Base interactions energy: -621.142 where: short stacking energy: -292.753 Base-Backbone interact. energy: -0.748 local terms energy: -319.217706 where: bonds (distance) C4'-P energy: -53.270 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -43.348 tors. eta vs tors. theta energy: -84.434 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -893.235365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.235365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.825246 (E_RNA) where: Base-Base interactions energy: -587.394 where: short stacking energy: -273.091 Base-Backbone interact. energy: 1.108 local terms energy: -307.539071 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -65.644 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -80.625 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -773.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.013604 (E_RNA) where: Base-Base interactions energy: -493.367 where: short stacking energy: -223.850 Base-Backbone interact. energy: -0.697 local terms energy: -279.949569 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -66.525 flat angles P-C4'-P energy: -51.402 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -713.891953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.891953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.061397 (E_RNA) where: Base-Base interactions energy: -437.426 where: short stacking energy: -219.014 Base-Backbone interact. energy: -1.096 local terms energy: -275.539360 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -48.942 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -48.289 tors. eta vs tors. theta energy: -61.843 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -705.182769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.182769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.088159 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -210.838 Base-Backbone interact. energy: -1.609 local terms energy: -261.931912 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -60.242 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -53.687 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: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -582.907723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.907723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.256857 (E_RNA) where: Base-Base interactions energy: -364.000 where: short stacking energy: -157.622 Base-Backbone interact. energy: -1.020 local terms energy: -219.236330 where: bonds (distance) C4'-P energy: -54.319 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -59.465 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -29.676 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: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -600.002780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.002780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.294124 (E_RNA) where: Base-Base interactions energy: -366.959 where: short stacking energy: -180.090 Base-Backbone interact. energy: 0.641 local terms energy: -233.977036 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -535.891432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585331 (E_RNA) where: Base-Base interactions energy: -340.195 where: short stacking energy: -152.109 Base-Backbone interact. energy: 1.118 local terms energy: -197.508265 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -56.927 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1020.647192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.647192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.918611 (E_RNA) where: Base-Base interactions energy: -694.047 where: short stacking energy: -325.005 Base-Backbone interact. energy: -1.325 local terms energy: -325.547334 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -96.983 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1004.180011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.180011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.283660 (E_RNA) where: Base-Base interactions energy: -666.361 where: short stacking energy: -315.162 Base-Backbone interact. energy: -0.623 local terms energy: -337.300501 where: bonds (distance) C4'-P energy: -66.041 bonds (distance) P-C4' energy: -62.603 flat angles C4'-P-C4' energy: -67.004 flat angles P-C4'-P energy: -48.721 tors. eta vs tors. theta energy: -92.932 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -961.325843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.325843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.720189 (E_RNA) where: Base-Base interactions energy: -606.148 where: short stacking energy: -298.059 Base-Backbone interact. energy: -1.538 local terms energy: -354.034654 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -73.887 flat angles P-C4'-P energy: -54.691 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -909.970264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.970264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.163405 (E_RNA) where: Base-Base interactions energy: -603.972 where: short stacking energy: -253.667 Base-Backbone interact. energy: 0.324 local terms energy: -306.515982 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -67.339 flat angles C4'-P-C4' energy: -58.508 flat angles P-C4'-P energy: -47.680 tors. eta vs tors. theta energy: -74.012 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -786.161181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.161181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.720143 (E_RNA) where: Base-Base interactions energy: -510.921 where: short stacking energy: -222.528 Base-Backbone interact. energy: -0.103 local terms energy: -275.695768 where: bonds (distance) C4'-P energy: -58.828 bonds (distance) P-C4' energy: -58.601 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -67.037 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -705.245312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.245312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.674983 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -208.539 Base-Backbone interact. energy: 1.218 local terms energy: -262.930507 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -57.286 flat angles C4'-P-C4' energy: -55.251 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -677.355637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.355637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.650099 (E_RNA) where: Base-Base interactions energy: -424.953 where: short stacking energy: -206.877 Base-Backbone interact. energy: 5.154 local terms energy: -257.851273 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -606.926800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.926800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.569031 (E_RNA) where: Base-Base interactions energy: -368.018 where: short stacking energy: -181.048 Base-Backbone interact. energy: 1.707 local terms energy: -241.257670 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -601.092847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.092847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577129 (E_RNA) where: Base-Base interactions energy: -380.860 where: short stacking energy: -164.444 Base-Backbone interact. energy: 3.553 local terms energy: -224.269801 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -37.034 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -534.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487750 (E_RNA) where: Base-Base interactions energy: -332.341 where: short stacking energy: -147.940 Base-Backbone interact. energy: 4.783 local terms energy: -207.929787 where: bonds (distance) C4'-P energy: -52.719 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1004.194427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.211856 (E_RNA) where: Base-Base interactions energy: -664.938 where: short stacking energy: -297.471 Base-Backbone interact. energy: -1.330 local terms energy: -337.943508 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -62.784 flat angles C4'-P-C4' energy: -71.089 flat angles P-C4'-P energy: -48.358 tors. eta vs tors. theta energy: -90.910 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -981.088841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.088841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.329410 (E_RNA) where: Base-Base interactions energy: -654.304 where: short stacking energy: -301.758 Base-Backbone interact. energy: -1.826 local terms energy: -325.199546 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -49.489 flat angles C4'-P-C4' energy: -69.759 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -91.223 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -969.545964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.545964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.383471 (E_RNA) where: Base-Base interactions energy: -621.150 where: short stacking energy: -311.513 Base-Backbone interact. energy: -0.817 local terms energy: -348.416469 where: bonds (distance) C4'-P energy: -57.761 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -75.632 flat angles P-C4'-P energy: -50.311 tors. eta vs tors. theta energy: -97.116 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -871.406078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.406078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.622858 (E_RNA) where: Base-Base interactions energy: -595.726 where: short stacking energy: -237.039 Base-Backbone interact. energy: -2.714 local terms energy: -273.183006 where: bonds (distance) C4'-P energy: -53.159 bonds (distance) P-C4' energy: -61.536 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -764.648869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.648869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.192590 (E_RNA) where: Base-Base interactions energy: -478.424 where: short stacking energy: -226.598 Base-Backbone interact. energy: 1.365 local terms energy: -288.133447 where: bonds (distance) C4'-P energy: -60.666 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -63.090 flat angles P-C4'-P energy: -43.004 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -717.411161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.411161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.911447 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -223.294 Base-Backbone interact. energy: -1.204 local terms energy: -276.063774 where: bonds (distance) C4'-P energy: -58.789 bonds (distance) P-C4' energy: -53.140 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -57.644 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: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -705.278726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.278726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.891847 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -208.893 Base-Backbone interact. energy: -0.628 local terms energy: -262.692708 where: bonds (distance) C4'-P energy: -50.679 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -58.512 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -633.363877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.363877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.108294 (E_RNA) where: Base-Base interactions energy: -404.183 where: short stacking energy: -193.431 Base-Backbone interact. energy: 0.065 local terms energy: -229.990681 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -62.950 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -600.619068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057183 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.237 local terms energy: -212.138818 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -54.888 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -33.516 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -542.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.068576 (E_RNA) where: Base-Base interactions energy: -351.691 where: short stacking energy: -163.584 Base-Backbone interact. energy: 2.528 local terms energy: -193.906160 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -16.719 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: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1020.285778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.285778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.413054 (E_RNA) where: Base-Base interactions energy: -667.564 where: short stacking energy: -315.142 Base-Backbone interact. energy: -1.107 local terms energy: -352.742008 where: bonds (distance) C4'-P energy: -75.202 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -49.982 tors. eta vs tors. theta energy: -99.132 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: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -992.582344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.582344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.814288 (E_RNA) where: Base-Base interactions energy: -648.352 where: short stacking energy: -276.525 Base-Backbone interact. energy: -0.941 local terms energy: -343.520504 where: bonds (distance) C4'-P energy: -70.258 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -69.889 flat angles P-C4'-P energy: -51.661 tors. eta vs tors. theta energy: -90.704 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -925.920634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.920634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.026285 (E_RNA) where: Base-Base interactions energy: -599.083 where: short stacking energy: -279.389 Base-Backbone interact. energy: -0.693 local terms energy: -326.250552 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -47.240 tors. eta vs tors. theta energy: -83.316 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -874.197521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.197521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.514506 (E_RNA) where: Base-Base interactions energy: -577.108 where: short stacking energy: -269.165 Base-Backbone interact. energy: -1.104 local terms energy: -296.302516 where: bonds (distance) C4'-P energy: -53.383 bonds (distance) P-C4' energy: -59.972 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -76.576 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -776.597655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.597655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.083761 (E_RNA) where: Base-Base interactions energy: -497.187 where: short stacking energy: -218.583 Base-Backbone interact. energy: -0.343 local terms energy: -279.553426 where: bonds (distance) C4'-P energy: -56.301 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -70.726 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -59.437 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -713.635028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.635028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.410088 (E_RNA) where: Base-Base interactions energy: -461.210 where: short stacking energy: -235.736 Base-Backbone interact. energy: 1.096 local terms energy: -254.296445 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -683.164691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.413217 (E_RNA) where: Base-Base interactions energy: -454.057 where: short stacking energy: -224.940 Base-Backbone interact. energy: 1.189 local terms energy: -230.545534 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -614.672749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.672749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119365 (E_RNA) where: Base-Base interactions energy: -384.789 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.633 local terms energy: -230.698003 where: bonds (distance) C4'-P energy: -61.228 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -61.897 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -589.723705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.723705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.411213 (E_RNA) where: Base-Base interactions energy: -376.090 where: short stacking energy: -174.413 Base-Backbone interact. energy: -1.603 local terms energy: -212.718279 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -51.409 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -551.592873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831687 (E_RNA) where: Base-Base interactions energy: -320.462 where: short stacking energy: -145.444 Base-Backbone interact. energy: -2.625 local terms energy: -229.744369 where: bonds (distance) C4'-P energy: -56.310 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -54.810 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -28.307 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: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1013.544152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.544152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.920692 (E_RNA) where: Base-Base interactions energy: -677.291 where: short stacking energy: -299.290 Base-Backbone interact. energy: -0.019 local terms energy: -336.611232 where: bonds (distance) C4'-P energy: -67.862 bonds (distance) P-C4' energy: -60.577 flat angles C4'-P-C4' energy: -65.727 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -92.609 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -992.776501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.776501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.063057 (E_RNA) where: Base-Base interactions energy: -653.188 where: short stacking energy: -293.335 Base-Backbone interact. energy: -1.217 local terms energy: -338.658705 where: bonds (distance) C4'-P energy: -59.955 bonds (distance) P-C4' energy: -71.951 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -88.224 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -966.294105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.294105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.804584 (E_RNA) where: Base-Base interactions energy: -633.297 where: short stacking energy: -294.243 Base-Backbone interact. energy: -1.189 local terms energy: -332.318854 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -64.408 flat angles C4'-P-C4' energy: -67.002 flat angles P-C4'-P energy: -58.096 tors. eta vs tors. theta energy: -89.212 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -871.676172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.676172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.687253 (E_RNA) where: Base-Base interactions energy: -589.561 where: short stacking energy: -269.813 Base-Backbone interact. energy: -0.715 local terms energy: -281.411272 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -73.511 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -751.994698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.994698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.346964 (E_RNA) where: Base-Base interactions energy: -473.557 where: short stacking energy: -219.504 Base-Backbone interact. energy: -0.598 local terms energy: -278.191260 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -59.550 flat angles C4'-P-C4' energy: -62.246 flat angles P-C4'-P energy: -41.289 tors. eta vs tors. theta energy: -64.781 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -755.763890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.394699 (E_RNA) where: Base-Base interactions energy: -466.640 where: short stacking energy: -229.145 Base-Backbone interact. energy: 0.096 local terms energy: -289.850842 where: bonds (distance) C4'-P energy: -65.808 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -69.445 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: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -674.868186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.868186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.411049 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -196.145 Base-Backbone interact. energy: 1.406 local terms energy: -233.188138 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -53.747 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -651.358045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.358045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.964939 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -189.526 Base-Backbone interact. energy: -0.179 local terms energy: -231.907538 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -58.260 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -588.973467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.340818 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -158.661 Base-Backbone interact. energy: -1.393 local terms energy: -226.749586 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -65.761 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -546.002324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.002324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.974419 (E_RNA) where: Base-Base interactions energy: -343.086 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.517 local terms energy: -203.372086 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -61.717 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1004.665552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.665552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.801056 (E_RNA) where: Base-Base interactions energy: -667.566 where: short stacking energy: -307.271 Base-Backbone interact. energy: -0.597 local terms energy: -336.637750 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -74.470 flat angles P-C4'-P energy: -57.741 tors. eta vs tors. theta energy: -85.002 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1010.290109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.290109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.591731 (E_RNA) where: Base-Base interactions energy: -670.749 where: short stacking energy: -302.965 Base-Backbone interact. energy: -0.567 local terms energy: -339.276066 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -57.456 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -49.171 tors. eta vs tors. theta energy: -99.424 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -936.172802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.172802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.698529 (E_RNA) where: Base-Base interactions energy: -643.494 where: short stacking energy: -294.047 Base-Backbone interact. energy: -1.251 local terms energy: -291.953750 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -56.930 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -83.288 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -897.961047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.961047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.059686 (E_RNA) where: Base-Base interactions energy: -600.290 where: short stacking energy: -257.040 Base-Backbone interact. energy: -0.211 local terms energy: -297.559303 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -63.731 flat angles C4'-P-C4' energy: -72.096 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -78.210 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -775.148354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.148354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.535750 (E_RNA) where: Base-Base interactions energy: -489.401 where: short stacking energy: -244.546 Base-Backbone interact. energy: -0.980 local terms energy: -285.154341 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -61.655 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -66.873 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -750.330048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.330048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.993092 (E_RNA) where: Base-Base interactions energy: -501.064 where: short stacking energy: -233.993 Base-Backbone interact. energy: -1.721 local terms energy: -248.207817 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -58.602 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -707.936010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.936010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.498917 (E_RNA) where: Base-Base interactions energy: -450.917 where: short stacking energy: -229.544 Base-Backbone interact. energy: -0.018 local terms energy: -258.563904 where: bonds (distance) C4'-P energy: -51.938 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -60.588 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: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -660.120401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.120401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.393519 (E_RNA) where: Base-Base interactions energy: -415.843 where: short stacking energy: -180.215 Base-Backbone interact. energy: -1.519 local terms energy: -243.031254 where: bonds (distance) C4'-P energy: -49.306 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -604.289800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.289800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845389 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.692 local terms energy: -211.043117 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -564.331804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948132 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -145.524 Base-Backbone interact. energy: -1.220 local terms energy: -224.180301 where: bonds (distance) C4'-P energy: -50.917 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -25.051 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: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1036.302096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.302096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.975110 (E_RNA) where: Base-Base interactions energy: -680.068 where: short stacking energy: -315.640 Base-Backbone interact. energy: -0.377 local terms energy: -356.529673 where: bonds (distance) C4'-P energy: -62.107 bonds (distance) P-C4' energy: -70.033 flat angles C4'-P-C4' energy: -68.408 flat angles P-C4'-P energy: -47.564 tors. eta vs tors. theta energy: -108.417 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -986.278129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.278129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.627247 (E_RNA) where: Base-Base interactions energy: -661.338 where: short stacking energy: -296.273 Base-Backbone interact. energy: 0.917 local terms energy: -326.205901 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -87.295 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -952.331771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.331771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.884547 (E_RNA) where: Base-Base interactions energy: -617.904 where: short stacking energy: -286.305 Base-Backbone interact. energy: 0.142 local terms energy: -335.122668 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -66.495 flat angles C4'-P-C4' energy: -76.069 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -82.904 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -930.903705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.903705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.325699 (E_RNA) where: Base-Base interactions energy: -615.112 where: short stacking energy: -279.292 Base-Backbone interact. energy: -0.881 local terms energy: -315.333111 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -69.447 flat angles P-C4'-P energy: -42.352 tors. eta vs tors. theta energy: -87.674 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -781.097073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.097073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.496541 (E_RNA) where: Base-Base interactions energy: -486.960 where: short stacking energy: -239.251 Base-Backbone interact. energy: -0.333 local terms energy: -294.203627 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -65.840 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -68.700 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -748.349707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.349707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.619042 (E_RNA) where: Base-Base interactions energy: -476.110 where: short stacking energy: -224.903 Base-Backbone interact. energy: 0.344 local terms energy: -272.852825 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -64.015 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -658.859835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.859835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.056240 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -190.727 Base-Backbone interact. energy: -0.510 local terms energy: -239.404750 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -35.273 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -670.860176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.860176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.618363 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -209.388 Base-Backbone interact. energy: -0.499 local terms energy: -243.948253 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -61.480 flat angles C4'-P-C4' energy: -61.095 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -52.443 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: 492 Temperature: 1.300000 Total energy: -596.761284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.248114 (E_RNA) where: Base-Base interactions energy: -363.784 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.469 local terms energy: -232.995274 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -58.910 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -38.927 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -533.003078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.003078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632333 (E_RNA) where: Base-Base interactions energy: -318.797 where: short stacking energy: -154.777 Base-Backbone interact. energy: 1.219 local terms energy: -217.053568 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -34.498 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: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1013.586333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.586333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.810478 (E_RNA) where: Base-Base interactions energy: -662.404 where: short stacking energy: -326.987 Base-Backbone interact. energy: -0.245 local terms energy: -351.161744 where: bonds (distance) C4'-P energy: -65.621 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -65.458 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -101.283 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -978.240335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.240335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.805068 (E_RNA) where: Base-Base interactions energy: -653.276 where: short stacking energy: -295.176 Base-Backbone interact. energy: -1.008 local terms energy: -324.521628 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -66.221 flat angles C4'-P-C4' energy: -69.714 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -84.015 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -940.171072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.171072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.408799 (E_RNA) where: Base-Base interactions energy: -631.161 where: short stacking energy: -282.549 Base-Backbone interact. energy: -1.688 local terms energy: -307.559079 where: bonds (distance) C4'-P energy: -49.200 bonds (distance) P-C4' energy: -69.225 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -47.444 tors. eta vs tors. theta energy: -79.981 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -912.721208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.721208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.383379 (E_RNA) where: Base-Base interactions energy: -594.817 where: short stacking energy: -269.873 Base-Backbone interact. energy: -1.067 local terms energy: -317.499130 where: bonds (distance) C4'-P energy: -58.278 bonds (distance) P-C4' energy: -65.402 flat angles C4'-P-C4' energy: -65.630 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -83.552 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -789.453553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.453553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.545480 (E_RNA) where: Base-Base interactions energy: -508.256 where: short stacking energy: -249.052 Base-Backbone interact. energy: -0.916 local terms energy: -280.372995 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -58.736 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -704.624875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.624875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.990945 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -210.800 Base-Backbone interact. energy: -1.294 local terms energy: -260.601631 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -57.833 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -716.530131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.530131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.832851 (E_RNA) where: Base-Base interactions energy: -469.639 where: short stacking energy: -204.639 Base-Backbone interact. energy: 2.498 local terms energy: -249.691641 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -62.299 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -648.602157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.602157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.898124 (E_RNA) where: Base-Base interactions energy: -420.843 where: short stacking energy: -207.997 Base-Backbone interact. energy: -0.863 local terms energy: -227.192046 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -55.781 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -590.706417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.862539 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -187.741 Base-Backbone interact. energy: -1.710 local terms energy: -225.558699 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -55.860 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -29.777 Dist. restrs. and SS energy: 2.156 (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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -566.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024516 (E_RNA) where: Base-Base interactions energy: -362.925 where: short stacking energy: -161.076 Base-Backbone interact. energy: 2.536 local terms energy: -207.635023 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -37.060 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: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1022.872533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.872533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.507813 (E_RNA) where: Base-Base interactions energy: -681.614 where: short stacking energy: -314.715 Base-Backbone interact. energy: -0.219 local terms energy: -341.674793 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -66.238 flat angles C4'-P-C4' energy: -76.120 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -93.482 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: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -978.203326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.203326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.479375 (E_RNA) where: Base-Base interactions energy: -669.473 where: short stacking energy: -303.789 Base-Backbone interact. energy: -1.266 local terms energy: -307.740094 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -66.822 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -82.805 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: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -918.690869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.690869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.145367 (E_RNA) where: Base-Base interactions energy: -617.296 where: short stacking energy: -291.832 Base-Backbone interact. energy: 0.077 local terms energy: -301.926251 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -65.697 flat angles P-C4'-P energy: -52.598 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -909.156878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.156878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.729587 (E_RNA) where: Base-Base interactions energy: -604.801 where: short stacking energy: -256.515 Base-Backbone interact. energy: -2.217 local terms energy: -302.710844 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -63.138 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -80.824 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -761.404694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.404694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.407366 (E_RNA) where: Base-Base interactions energy: -501.535 where: short stacking energy: -236.633 Base-Backbone interact. energy: -1.715 local terms energy: -259.157733 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -58.710 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -52.234 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -706.319708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.319708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.178338 (E_RNA) where: Base-Base interactions energy: -455.296 where: short stacking energy: -213.540 Base-Backbone interact. energy: -2.416 local terms energy: -249.466600 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -48.757 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -690.777083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.777083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.399765 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -199.792 Base-Backbone interact. energy: 1.816 local terms energy: -258.130732 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -659.739596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.739596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.058302 (E_RNA) where: Base-Base interactions energy: -407.133 where: short stacking energy: -198.046 Base-Backbone interact. energy: -0.773 local terms energy: -252.151783 where: bonds (distance) C4'-P energy: -59.061 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -64.978 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -605.386640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.849616 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -183.315 Base-Backbone interact. energy: 3.508 local terms energy: -206.258569 where: bonds (distance) C4'-P energy: -56.636 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -552.171737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466115 (E_RNA) where: Base-Base interactions energy: -338.370 where: short stacking energy: -159.816 Base-Backbone interact. energy: -1.149 local terms energy: -215.946933 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -53.473 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1048.850713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.850713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.890572 (E_RNA) where: Base-Base interactions energy: -694.327 where: short stacking energy: -336.138 Base-Backbone interact. energy: -0.910 local terms energy: -353.653465 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -56.557 flat angles C4'-P-C4' energy: -78.339 flat angles P-C4'-P energy: -53.862 tors. eta vs tors. theta energy: -103.209 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -990.084404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.084404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.399074 (E_RNA) where: Base-Base interactions energy: -671.172 where: short stacking energy: -314.597 Base-Backbone interact. energy: -1.057 local terms energy: -318.170875 where: bonds (distance) C4'-P energy: -57.770 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -86.546 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -900.481676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.481676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.722765 (E_RNA) where: Base-Base interactions energy: -587.590 where: short stacking energy: -264.098 Base-Backbone interact. energy: 0.655 local terms energy: -313.787983 where: bonds (distance) C4'-P energy: -57.223 bonds (distance) P-C4' energy: -65.709 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -922.112381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.112381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.762228 (E_RNA) where: Base-Base interactions energy: -604.523 where: short stacking energy: -280.520 Base-Backbone interact. energy: -2.283 local terms energy: -315.956715 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -84.388 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -767.882040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.882040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.332157 (E_RNA) where: Base-Base interactions energy: -472.763 where: short stacking energy: -211.391 Base-Backbone interact. energy: -1.669 local terms energy: -293.899605 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -62.833 flat angles C4'-P-C4' energy: -64.784 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -728.017374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.017374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.434279 (E_RNA) where: Base-Base interactions energy: -444.199 where: short stacking energy: -211.390 Base-Backbone interact. energy: -2.144 local terms energy: -282.091706 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -38.779 tors. eta vs tors. theta energy: -59.371 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -668.193271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.193271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.632135 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -224.876 Base-Backbone interact. energy: 0.069 local terms energy: -244.222450 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -52.464 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -661.587182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.587182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.649345 (E_RNA) where: Base-Base interactions energy: -408.235 where: short stacking energy: -201.287 Base-Backbone interact. energy: 0.344 local terms energy: -255.758091 where: bonds (distance) C4'-P energy: -58.558 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -613.487331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.487331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.764425 (E_RNA) where: Base-Base interactions energy: -388.349 where: short stacking energy: -165.289 Base-Backbone interact. energy: -1.071 local terms energy: -224.344895 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -549.402305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.338259 (E_RNA) where: Base-Base interactions energy: -345.569 where: short stacking energy: -158.617 Base-Backbone interact. energy: 2.071 local terms energy: -206.840559 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -53.449 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1018.361089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.361089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.563747 (E_RNA) where: Base-Base interactions energy: -661.232 where: short stacking energy: -311.165 Base-Backbone interact. energy: -0.858 local terms energy: -356.473754 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -64.321 flat angles C4'-P-C4' energy: -68.371 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -100.903 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -974.263477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.263477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.426285 (E_RNA) where: Base-Base interactions energy: -649.908 where: short stacking energy: -292.462 Base-Backbone interact. energy: 1.450 local terms energy: -325.968696 where: bonds (distance) C4'-P energy: -55.085 bonds (distance) P-C4' energy: -67.741 flat angles C4'-P-C4' energy: -71.348 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -83.694 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -942.664791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.664791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.043760 (E_RNA) where: Base-Base interactions energy: -640.509 where: short stacking energy: -270.871 Base-Backbone interact. energy: -0.798 local terms energy: -301.736618 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -78.336 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: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -917.085915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.085915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.825815 (E_RNA) where: Base-Base interactions energy: -606.016 where: short stacking energy: -264.959 Base-Backbone interact. energy: 2.301 local terms energy: -314.110478 where: bonds (distance) C4'-P energy: -60.442 bonds (distance) P-C4' energy: -68.327 flat angles C4'-P-C4' energy: -68.140 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -78.022 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -787.974201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.974201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.704871 (E_RNA) where: Base-Base interactions energy: -486.336 where: short stacking energy: -245.285 Base-Backbone interact. energy: -0.739 local terms energy: -301.629676 where: bonds (distance) C4'-P energy: -60.948 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -66.330 flat angles P-C4'-P energy: -45.506 tors. eta vs tors. theta energy: -69.662 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -743.206279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.206279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.560383 (E_RNA) where: Base-Base interactions energy: -483.370 where: short stacking energy: -233.148 Base-Backbone interact. energy: 2.343 local terms energy: -262.533433 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -695.103793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.103793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.608035 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -191.052 Base-Backbone interact. energy: -0.506 local terms energy: -277.594680 where: bonds (distance) C4'-P energy: -59.558 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -64.562 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -673.707932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.707932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.386976 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -209.187 Base-Backbone interact. energy: -1.110 local terms energy: -240.023286 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -41.044 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -59.837 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -583.279860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078901 (E_RNA) where: Base-Base interactions energy: -361.013 where: short stacking energy: -156.437 Base-Backbone interact. energy: -2.641 local terms energy: -220.425058 where: bonds (distance) C4'-P energy: -56.160 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -597.167538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.167538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.585612 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -188.550 Base-Backbone interact. energy: 0.781 local terms energy: -205.065633 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1029.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.333683 (E_RNA) where: Base-Base interactions energy: -686.853 where: short stacking energy: -323.811 Base-Backbone interact. energy: -1.036 local terms energy: -342.445130 where: bonds (distance) C4'-P energy: -58.009 bonds (distance) P-C4' energy: -67.409 flat angles C4'-P-C4' energy: -74.054 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -96.643 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -991.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.257154 (E_RNA) where: Base-Base interactions energy: -662.874 where: short stacking energy: -303.321 Base-Backbone interact. energy: -0.845 local terms energy: -328.538578 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -62.745 flat angles C4'-P-C4' energy: -68.809 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -90.962 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -955.145516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.145516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.442962 (E_RNA) where: Base-Base interactions energy: -638.686 where: short stacking energy: -279.510 Base-Backbone interact. energy: -1.098 local terms energy: -315.659135 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -61.174 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -42.403 tors. eta vs tors. theta energy: -78.546 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -906.876692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.876692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.409969 (E_RNA) where: Base-Base interactions energy: -594.295 where: short stacking energy: -274.902 Base-Backbone interact. energy: -0.428 local terms energy: -312.686339 where: bonds (distance) C4'-P energy: -56.843 bonds (distance) P-C4' energy: -60.470 flat angles C4'-P-C4' energy: -62.992 flat angles P-C4'-P energy: -48.545 tors. eta vs tors. theta energy: -83.837 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -778.065923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.065923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.181887 (E_RNA) where: Base-Base interactions energy: -477.681 where: short stacking energy: -229.734 Base-Backbone interact. energy: 1.875 local terms energy: -302.376002 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -64.618 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -47.634 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -698.496138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.496138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.163797 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -193.663 Base-Backbone interact. energy: -1.155 local terms energy: -280.686852 where: bonds (distance) C4'-P energy: -55.148 bonds (distance) P-C4' energy: -69.878 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -52.917 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: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -699.079670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.079670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.312658 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -202.105 Base-Backbone interact. energy: -0.542 local terms energy: -254.559547 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -625.207889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.207889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.479640 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -181.064 Base-Backbone interact. energy: -2.917 local terms energy: -225.255059 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -60.008 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -566.559754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832609 (E_RNA) where: Base-Base interactions energy: -348.995 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.819 local terms energy: -217.018279 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -56.552 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -557.874772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.874772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.075915 (E_RNA) where: Base-Base interactions energy: -334.752 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.037 local terms energy: -224.286952 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -37.785 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: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1031.898464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.898464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.074905 (E_RNA) where: Base-Base interactions energy: -704.606 where: short stacking energy: -315.990 Base-Backbone interact. energy: -0.751 local terms energy: -326.717565 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -59.738 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -96.780 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -990.275578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.275578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.577217 (E_RNA) where: Base-Base interactions energy: -668.871 where: short stacking energy: -304.955 Base-Backbone interact. energy: -1.471 local terms energy: -320.235022 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -64.802 flat angles P-C4'-P energy: -45.764 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -963.486192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.486192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.135699 (E_RNA) where: Base-Base interactions energy: -644.421 where: short stacking energy: -310.085 Base-Backbone interact. energy: -2.063 local terms energy: -317.650776 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -66.320 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -38.844 tors. eta vs tors. theta energy: -90.221 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: 4, replica: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -895.142760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.142760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.350489 (E_RNA) where: Base-Base interactions energy: -609.023 where: short stacking energy: -242.833 Base-Backbone interact. energy: -1.755 local terms energy: -284.573015 where: bonds (distance) C4'-P energy: -53.130 bonds (distance) P-C4' energy: -66.789 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -71.389 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -796.718993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.718993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.969157 (E_RNA) where: Base-Base interactions energy: -508.162 where: short stacking energy: -249.203 Base-Backbone interact. energy: -1.282 local terms energy: -287.525495 where: bonds (distance) C4'-P energy: -55.425 bonds (distance) P-C4' energy: -59.879 flat angles C4'-P-C4' energy: -56.213 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -664.014681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.014681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.507809 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -198.134 Base-Backbone interact. energy: 0.283 local terms energy: -259.837926 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -676.018619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.018619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.372370 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -196.054 Base-Backbone interact. energy: -0.217 local terms energy: -239.634120 where: bonds (distance) C4'-P energy: -63.884 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -644.893041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.893041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.544474 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -188.570 Base-Backbone interact. energy: -1.054 local terms energy: -227.648468 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -606.598242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423418 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.983 local terms energy: -215.118826 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -47.158 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -556.967284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.967284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.337061 (E_RNA) where: Base-Base interactions energy: -336.202 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.300 local terms energy: -220.835338 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -53.767 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1011.246899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.246899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.543886 (E_RNA) where: Base-Base interactions energy: -662.431 where: short stacking energy: -320.386 Base-Backbone interact. energy: -2.367 local terms energy: -346.745569 where: bonds (distance) C4'-P energy: -55.616 bonds (distance) P-C4' energy: -68.755 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -52.970 tors. eta vs tors. theta energy: -96.351 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -983.741695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.741695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.470544 (E_RNA) where: Base-Base interactions energy: -661.262 where: short stacking energy: -303.275 Base-Backbone interact. energy: -0.179 local terms energy: -323.029635 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -66.893 flat angles P-C4'-P energy: -46.495 tors. eta vs tors. theta energy: -89.676 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -977.403265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.403265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.634025 (E_RNA) where: Base-Base interactions energy: -652.762 where: short stacking energy: -287.525 Base-Backbone interact. energy: -1.780 local terms energy: -323.092734 where: bonds (distance) C4'-P energy: -61.666 bonds (distance) P-C4' energy: -60.889 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -48.577 tors. eta vs tors. theta energy: -85.108 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -883.197175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.197175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.350584 (E_RNA) where: Base-Base interactions energy: -576.514 where: short stacking energy: -252.366 Base-Backbone interact. energy: -1.768 local terms energy: -305.068729 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -71.924 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -737.205952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.205952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.560197 (E_RNA) where: Base-Base interactions energy: -455.151 where: short stacking energy: -208.445 Base-Backbone interact. energy: -0.322 local terms energy: -282.087288 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -61.233 flat angles P-C4'-P energy: -52.497 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -755.280713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.280713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.779334 (E_RNA) where: Base-Base interactions energy: -480.929 where: short stacking energy: -246.241 Base-Backbone interact. energy: -1.217 local terms energy: -273.633764 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -60.900 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -61.291 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -701.896329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.896329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.053763 (E_RNA) where: Base-Base interactions energy: -453.420 where: short stacking energy: -212.165 Base-Backbone interact. energy: -1.438 local terms energy: -247.195324 where: bonds (distance) C4'-P energy: -50.461 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -58.074 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -575.303706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.303706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.826459 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -157.437 Base-Backbone interact. energy: 0.082 local terms energy: -193.479512 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -46.533 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -623.612055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.612055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.086526 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -179.680 Base-Backbone interact. energy: -0.884 local terms energy: -232.023914 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -552.498423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.926702 (E_RNA) where: Base-Base interactions energy: -332.092 where: short stacking energy: -134.436 Base-Backbone interact. energy: -2.891 local terms energy: -217.943704 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -59.553 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -24.474 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) out arg RESULTS//1/WM-45e87e01_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE