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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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/Tetraloop_10_steps-d22b40ab/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-d22b40ab/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG 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 10 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: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. 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: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (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: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (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: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869715 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.530 local terms energy: -31.751244 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761089 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.009 local terms energy: -30.071053 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -54.739894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.326704 (E_RNA) where: Base-Base interactions energy: -27.996 where: short stacking energy: -17.854 Base-Backbone interact. energy: -0.108 local terms energy: -31.222412 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -87.209845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.219571 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.210 local terms energy: -30.501733 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -5.622 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -5.665 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407150 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.345 local terms energy: -30.305013 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -4.907 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078905 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.040 local terms energy: -35.886194 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -9.182 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583118 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.016 local terms energy: -38.541871 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740859 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.001 local terms energy: -33.904128 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -8.742 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737913 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -26.014 Base-Backbone interact. energy: -0.099 local terms energy: -32.021891 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -104.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.386913 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.917 local terms energy: -36.840432 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -8.959 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -94.463057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.463057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.463057 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -22.429 Base-Backbone interact. energy: -0.211 local terms energy: -31.714643 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -91.891110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918215 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -21.337 Base-Backbone interact. energy: -0.442 local terms energy: -32.145632 where: bonds (distance) C4'-P energy: -4.785 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -92.097715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.097715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.109394 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -21.586 Base-Backbone interact. energy: -0.308 local terms energy: -31.257901 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.199 flat angles C4'-P-C4' energy: -6.804 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -6.090 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894510 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.042 local terms energy: -37.538448 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -96.626139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.626139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.626139 (E_RNA) where: Base-Base interactions energy: -64.698 where: short stacking energy: -23.002 Base-Backbone interact. energy: -1.009 local terms energy: -30.919121 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -100.558433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.558433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750051 (E_RNA) where: Base-Base interactions energy: -68.373 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.083 local terms energy: -32.293856 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.601 flat angles C4'-P-C4' energy: -4.764 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -100.058121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.058121 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -25.811 Base-Backbone interact. energy: -1.073 local terms energy: -31.405607 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -98.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155922 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.342 local terms energy: -33.757169 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -86.435351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.532154 (E_RNA) where: Base-Base interactions energy: -56.280 where: short stacking energy: -20.137 Base-Backbone interact. energy: -0.001 local terms energy: -30.251299 where: bonds (distance) C4'-P energy: -6.426 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -5.933 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796763 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.399 local terms energy: -33.162573 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.634 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815286 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.002 local terms energy: -35.661080 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -102.550113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.550113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550113 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -28.200 Base-Backbone interact. energy: -1.088 local terms energy: -31.092715 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -5.275 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -7.946 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: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -105.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.446217 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -29.798 Base-Backbone interact. energy: -0.001 local terms energy: -37.766935 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -101.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739278 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.034 local terms energy: -34.048702 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -1.847 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -97.763484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.763484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.767422 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -22.273 Base-Backbone interact. energy: -0.093 local terms energy: -33.211550 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -105.679582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679582 (E_RNA) where: Base-Base interactions energy: -67.199 where: short stacking energy: -28.694 Base-Backbone interact. energy: -0.476 local terms energy: -38.004389 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -99.127527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.127527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.198000 (E_RNA) where: Base-Base interactions energy: -64.133 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.000 local terms energy: -35.064974 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -88.396269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.421777 (E_RNA) where: Base-Base interactions energy: -62.540 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.022 local terms energy: -25.860153 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -6.069 flat angles C4'-P-C4' energy: -5.845 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -84.467814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.467814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.530140 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -22.387 Base-Backbone interact. energy: -0.653 local terms energy: -26.097504 where: bonds (distance) C4'-P energy: -3.497 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -1.653 tors. eta vs tors. theta energy: -5.804 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710465 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -30.947 Base-Backbone interact. energy: -1.652 local terms energy: -35.611715 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -6.231 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -109.188517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.188517 (E_RNA) where: Base-Base interactions energy: -71.625 where: short stacking energy: -30.013 Base-Backbone interact. energy: -2.209 local terms energy: -35.354976 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -102.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260651 (E_RNA) where: Base-Base interactions energy: -68.603 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.335 local terms energy: -33.322515 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -7.824 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -103.458972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.458972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.463287 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.406 local terms energy: -36.293758 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -101.747198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.747198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.747198 (E_RNA) where: Base-Base interactions energy: -71.243 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.879 local terms energy: -29.625266 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -5.530 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -94.589448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.589448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.618246 (E_RNA) where: Base-Base interactions energy: -64.243 where: short stacking energy: -22.539 Base-Backbone interact. energy: -0.079 local terms energy: -30.296042 where: bonds (distance) C4'-P energy: -4.446 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -88.875824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.875824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.136398 (E_RNA) where: Base-Base interactions energy: -56.139 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.000 local terms energy: -32.997418 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.724 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -93.395475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.395475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.588296 (E_RNA) where: Base-Base interactions energy: -60.153 where: short stacking energy: -22.814 Base-Backbone interact. energy: -1.427 local terms energy: -32.008441 where: bonds (distance) C4'-P energy: -5.249 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -58.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.736304 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -18.306 Base-Backbone interact. energy: -0.023 local terms energy: -19.499065 where: bonds (distance) C4'-P energy: -5.499 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -2.482 flat angles P-C4'-P energy: -3.012 tors. eta vs tors. theta energy: 0.360 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: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.975921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.975921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.988636 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -29.126 Base-Backbone interact. energy: -0.191 local terms energy: -37.830768 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807980 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.757 local terms energy: -38.014141 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -102.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854537 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -28.429 Base-Backbone interact. energy: -1.757 local terms energy: -31.647231 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -99.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.124235 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.055 local terms energy: -33.235467 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -102.314961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.314961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.367748 (E_RNA) where: Base-Base interactions energy: -66.811 where: short stacking energy: -28.911 Base-Backbone interact. energy: -0.000 local terms energy: -35.557145 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -101.161005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.161005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.176201 (E_RNA) where: Base-Base interactions energy: -67.606 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.216 local terms energy: -33.354630 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -88.941278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.941278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.941278 (E_RNA) where: Base-Base interactions energy: -57.183 where: short stacking energy: -18.714 Base-Backbone interact. energy: -0.004 local terms energy: -31.754310 where: bonds (distance) C4'-P energy: -4.637 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -94.518669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.518669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.518669 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -23.325 Base-Backbone interact. energy: -0.748 local terms energy: -29.545540 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -3.327 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -98.143825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.143825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.213263 (E_RNA) where: Base-Base interactions energy: -65.176 where: short stacking energy: -26.338 Base-Backbone interact. energy: -0.335 local terms energy: -32.701723 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.661 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -5.569 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: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -56.435779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.435779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.718947 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -14.644 Base-Backbone interact. energy: -0.474 local terms energy: -27.078706 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -6.841 flat angles C4'-P-C4' energy: -3.939 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -109.780669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.780669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.780669 (E_RNA) where: Base-Base interactions energy: -72.648 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.089 local terms energy: -37.043893 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -107.275972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.275972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275972 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.005 local terms energy: -37.926384 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -103.331918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.331918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374905 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -26.455 Base-Backbone interact. energy: -0.290 local terms energy: -35.994388 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -4.978 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -102.449647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.449647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.449647 (E_RNA) where: Base-Base interactions energy: -69.365 where: short stacking energy: -26.100 Base-Backbone interact. energy: -0.252 local terms energy: -32.832669 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -2.191 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -105.350473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.350473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.350473 (E_RNA) where: Base-Base interactions energy: -72.077 where: short stacking energy: -29.431 Base-Backbone interact. energy: -1.562 local terms energy: -31.710940 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -4.898 flat angles C4'-P-C4' energy: -4.549 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -8.410 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: 9 Temperature: 1.150000 Total energy: -93.387616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.387616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.812762 (E_RNA) where: Base-Base interactions energy: -61.747 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.001 local terms energy: -32.064958 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -7.442 flat angles P-C4'-P energy: -5.013 tors. eta vs tors. theta energy: -6.843 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: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -94.928428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.928428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.935562 (E_RNA) where: Base-Base interactions energy: -67.773 where: short stacking energy: -26.377 Base-Backbone interact. energy: -0.759 local terms energy: -26.403531 where: bonds (distance) C4'-P energy: -2.803 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -1.437 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -95.817592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.817592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.873659 (E_RNA) where: Base-Base interactions energy: -62.430 where: short stacking energy: -28.970 Base-Backbone interact. energy: 0.434 local terms energy: -33.877593 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -92.296715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.296715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.351772 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -23.163 Base-Backbone interact. energy: -1.314 local terms energy: -26.621520 where: bonds (distance) C4'-P energy: -4.524 bonds (distance) P-C4' energy: -3.924 flat angles C4'-P-C4' energy: -8.282 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -87.485344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.485344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.532112 (E_RNA) where: Base-Base interactions energy: -60.647 where: short stacking energy: -21.635 Base-Backbone interact. energy: -0.279 local terms energy: -26.605863 where: bonds (distance) C4'-P energy: -3.866 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -6.729 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -107.700839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.700839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.700839 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -28.379 Base-Backbone interact. energy: -2.201 local terms energy: -34.862583 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -108.560051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.560051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.560051 (E_RNA) where: Base-Base interactions energy: -71.456 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.558 local terms energy: -36.545919 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -106.222152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.222152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.257127 (E_RNA) where: Base-Base interactions energy: -71.413 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.482 local terms energy: -34.361408 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -104.946572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.946572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.946572 (E_RNA) where: Base-Base interactions energy: -67.362 where: short stacking energy: -26.930 Base-Backbone interact. energy: -1.124 local terms energy: -36.460243 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -6.648 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -91.597756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.597756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.460255 (E_RNA) where: Base-Base interactions energy: -54.289 where: short stacking energy: -27.605 Base-Backbone interact. energy: -0.556 local terms energy: -37.614817 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -101.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.799147 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -28.026 Base-Backbone interact. energy: -0.887 local terms energy: -34.226877 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.179 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -101.514134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.514134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.527543 (E_RNA) where: Base-Base interactions energy: -66.789 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.001 local terms energy: -34.737235 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -5.218 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -5.948 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -97.961922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.961922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.961922 (E_RNA) where: Base-Base interactions energy: -66.536 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.699 local terms energy: -30.726788 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -90.264229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.264229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.296821 (E_RNA) where: Base-Base interactions energy: -59.354 where: short stacking energy: -22.992 Base-Backbone interact. energy: 0.155 local terms energy: -31.097915 where: bonds (distance) C4'-P energy: -6.210 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -8.244 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -3.603 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: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -50.689554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.689554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.581913 (E_RNA) where: Base-Base interactions energy: -26.866 where: short stacking energy: -8.162 Base-Backbone interact. energy: -0.948 local terms energy: -26.768262 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -3.577 tors. eta vs tors. theta energy: -0.419 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.640506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.640506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.640506 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.335 local terms energy: -35.791442 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -109.241085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.241085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.251531 (E_RNA) where: Base-Base interactions energy: -73.213 where: short stacking energy: -29.555 Base-Backbone interact. energy: -1.144 local terms energy: -34.895137 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -107.806770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.806770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.806770 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -29.145 Base-Backbone interact. energy: -1.740 local terms energy: -35.657677 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -6.769 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: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -100.268893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.268893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.299317 (E_RNA) where: Base-Base interactions energy: -69.423 where: short stacking energy: -29.508 Base-Backbone interact. energy: -0.772 local terms energy: -30.104647 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.263 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -101.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.518052 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -26.687 Base-Backbone interact. energy: -0.126 local terms energy: -37.184471 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -97.630524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.637081 (E_RNA) where: Base-Base interactions energy: -69.883 where: short stacking energy: -30.331 Base-Backbone interact. energy: 1.879 local terms energy: -29.632467 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -6.512 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -99.517147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.517147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.619974 (E_RNA) where: Base-Base interactions energy: -69.922 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.412 local terms energy: -29.286339 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -7.123 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -98.333106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.333106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.333106 (E_RNA) where: Base-Base interactions energy: -63.410 where: short stacking energy: -22.694 Base-Backbone interact. energy: -0.098 local terms energy: -34.825038 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -2.930 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -92.471860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.475206 (E_RNA) where: Base-Base interactions energy: -61.796 where: short stacking energy: -23.422 Base-Backbone interact. energy: -0.630 local terms energy: -30.048846 where: bonds (distance) C4'-P energy: -4.331 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -86.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.298580 (E_RNA) where: Base-Base interactions energy: -57.836 where: short stacking energy: -21.272 Base-Backbone interact. energy: -1.201 local terms energy: -27.261631 where: bonds (distance) C4'-P energy: -6.031 bonds (distance) P-C4' energy: -6.327 flat angles C4'-P-C4' energy: -4.987 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -108.333324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.333324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.339850 (E_RNA) where: Base-Base interactions energy: -71.695 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.962 local terms energy: -35.682919 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -108.012582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.012582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.041202 (E_RNA) where: Base-Base interactions energy: -72.275 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.006 local terms energy: -35.760140 where: bonds (distance) C4'-P energy: -6.988 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -6.211 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -9.510 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -104.637039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.637039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.677384 (E_RNA) where: Base-Base interactions energy: -69.281 where: short stacking energy: -29.219 Base-Backbone interact. energy: -0.321 local terms energy: -35.074790 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -104.461987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.461987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.514454 (E_RNA) where: Base-Base interactions energy: -68.821 where: short stacking energy: -25.477 Base-Backbone interact. energy: -0.048 local terms energy: -35.645382 where: bonds (distance) C4'-P energy: -4.190 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -8.887 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -8.533 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: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -100.248726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.248726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.267591 (E_RNA) where: Base-Base interactions energy: -70.030 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.999 local terms energy: -29.238440 where: bonds (distance) C4'-P energy: -6.392 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -4.628 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -96.815023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815023 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -21.077 Base-Backbone interact. energy: -0.502 local terms energy: -34.426369 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -98.638800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.638800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652595 (E_RNA) where: Base-Base interactions energy: -72.857 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.019 local terms energy: -25.776463 where: bonds (distance) C4'-P energy: -5.492 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -8.280 flat angles P-C4'-P energy: -0.003 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -92.986492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.986492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.202906 (E_RNA) where: Base-Base interactions energy: -60.683 where: short stacking energy: -19.422 Base-Backbone interact. energy: -0.003 local terms energy: -32.516925 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -7.223 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -99.042093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.042093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.048886 (E_RNA) where: Base-Base interactions energy: -68.495 where: short stacking energy: -32.824 Base-Backbone interact. energy: -0.298 local terms energy: -30.255443 where: bonds (distance) C4'-P energy: -3.469 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.935 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -90.313027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.313027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.387538 (E_RNA) where: Base-Base interactions energy: -59.950 where: short stacking energy: -21.286 Base-Backbone interact. energy: -0.265 local terms energy: -30.173375 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -3.472 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -6.421 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: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -104.571559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.571559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.720529 (E_RNA) where: Base-Base interactions energy: -67.847 where: short stacking energy: -29.211 Base-Backbone interact. energy: -2.046 local terms energy: -34.827858 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.503 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -95.149368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.149368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.344343 (E_RNA) where: Base-Base interactions energy: -63.630 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.894 local terms energy: -30.820292 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -4.507 flat angles C4'-P-C4' energy: -9.127 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -103.474393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.474393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.543542 (E_RNA) where: Base-Base interactions energy: -66.197 where: short stacking energy: -29.225 Base-Backbone interact. energy: -0.001 local terms energy: -37.345732 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -102.572777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.572777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.734221 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.422 local terms energy: -34.705066 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.465 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -103.891455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.891455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.891455 (E_RNA) where: Base-Base interactions energy: -67.620 where: short stacking energy: -30.046 Base-Backbone interact. energy: -1.074 local terms energy: -35.197944 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -6.544 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -99.331891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.331891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.331891 (E_RNA) where: Base-Base interactions energy: -65.495 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.009 local terms energy: -33.828444 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.355 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -98.824425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.824425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.824425 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.133 local terms energy: -25.884260 where: bonds (distance) C4'-P energy: -1.995 bonds (distance) P-C4' energy: -4.956 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -1.210 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -97.067213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.067213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.101540 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -21.016 Base-Backbone interact. energy: -0.051 local terms energy: -37.317926 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -6.365 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: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -96.556849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.556849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.649647 (E_RNA) where: Base-Base interactions energy: -65.518 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.946 local terms energy: -30.186005 where: bonds (distance) C4'-P energy: -5.025 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -3.878 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -94.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.398201 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -25.136 Base-Backbone interact. energy: -0.001 local terms energy: -28.709055 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -3.674 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -5.005 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: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -103.238705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.238705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.355732 (E_RNA) where: Base-Base interactions energy: -69.124 where: short stacking energy: -27.546 Base-Backbone interact. energy: -0.896 local terms energy: -33.335811 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -2.418 tors. eta vs tors. theta energy: -6.280 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -105.612585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.612585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.612585 (E_RNA) where: Base-Base interactions energy: -69.466 where: short stacking energy: -27.179 Base-Backbone interact. energy: -0.118 local terms energy: -36.028241 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -6.090 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -104.585580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.585580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.585580 (E_RNA) where: Base-Base interactions energy: -66.795 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.172 local terms energy: -37.617985 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -9.379 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -7.411 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -105.665468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.665468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.680780 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -28.455 Base-Backbone interact. energy: -0.665 local terms energy: -37.700265 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -1.278 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -98.727446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.727446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.727446 (E_RNA) where: Base-Base interactions energy: -67.111 where: short stacking energy: -26.611 Base-Backbone interact. energy: -0.312 local terms energy: -31.304446 where: bonds (distance) C4'-P energy: -4.807 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -4.830 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: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -106.752126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.752126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.759608 (E_RNA) where: Base-Base interactions energy: -65.697 where: short stacking energy: -30.364 Base-Backbone interact. energy: -1.813 local terms energy: -39.250012 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -97.796347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.825056 (E_RNA) where: Base-Base interactions energy: -60.580 where: short stacking energy: -24.698 Base-Backbone interact. energy: -0.004 local terms energy: -37.240192 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -92.877293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.877293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.944913 (E_RNA) where: Base-Base interactions energy: -57.470 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.324 local terms energy: -35.150379 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -92.472482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.472482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.472482 (E_RNA) where: Base-Base interactions energy: -58.915 where: short stacking energy: -20.880 Base-Backbone interact. energy: -0.016 local terms energy: -33.541732 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -91.761060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.761060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.892100 (E_RNA) where: Base-Base interactions energy: -62.789 where: short stacking energy: -27.656 Base-Backbone interact. energy: -0.003 local terms energy: -29.100011 where: bonds (distance) C4'-P energy: -4.136 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: -7.208 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -100.753458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.753458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.781751 (E_RNA) where: Base-Base interactions energy: -68.484 where: short stacking energy: -27.258 Base-Backbone interact. energy: -0.046 local terms energy: -32.251602 where: bonds (distance) C4'-P energy: -7.639 bonds (distance) P-C4' energy: -6.966 flat angles C4'-P-C4' energy: -7.975 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -102.852668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.852668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.887162 (E_RNA) where: Base-Base interactions energy: -70.359 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.190 local terms energy: -32.338043 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -6.949 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -6.345 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -105.242548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.257900 (E_RNA) where: Base-Base interactions energy: -66.237 where: short stacking energy: -26.319 Base-Backbone interact. energy: -2.054 local terms energy: -36.966424 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -6.833 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -97.521676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.521676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.521676 (E_RNA) where: Base-Base interactions energy: -67.616 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.006 local terms energy: -29.900031 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -3.354 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -101.250913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.250913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.288535 (E_RNA) where: Base-Base interactions energy: -70.515 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.000 local terms energy: -30.773111 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -102.127051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.127051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.163605 (E_RNA) where: Base-Base interactions energy: -65.472 where: short stacking energy: -28.487 Base-Backbone interact. energy: -1.480 local terms energy: -35.211657 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -7.372 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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -100.192449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.192449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.244293 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -29.498 Base-Backbone interact. energy: -0.462 local terms energy: -30.470755 where: bonds (distance) C4'-P energy: -6.006 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -5.150 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -87.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.799625 (E_RNA) where: Base-Base interactions energy: -58.068 where: short stacking energy: -21.747 Base-Backbone interact. energy: -0.553 local terms energy: -29.178618 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -2.368 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -95.172969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.176221 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -24.848 Base-Backbone interact. energy: -0.005 local terms energy: -30.081399 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -6.194 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -91.094360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.094360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.178299 (E_RNA) where: Base-Base interactions energy: -57.017 where: short stacking energy: -20.796 Base-Backbone interact. energy: -0.419 local terms energy: -33.742096 where: bonds (distance) C4'-P energy: -5.538 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.172 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -7.827 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: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -110.598271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.598271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.598271 (E_RNA) where: Base-Base interactions energy: -73.600 where: short stacking energy: -29.509 Base-Backbone interact. energy: -1.880 local terms energy: -35.118263 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.185 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -97.025561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.135938 (E_RNA) where: Base-Base interactions energy: -63.929 where: short stacking energy: -31.925 Base-Backbone interact. energy: -0.032 local terms energy: -33.174218 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -5.517 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -101.886963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.886963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.925988 (E_RNA) where: Base-Base interactions energy: -71.693 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.037 local terms energy: -30.196141 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -5.536 flat angles C4'-P-C4' energy: -6.992 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -103.228421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.228421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.285705 (E_RNA) where: Base-Base interactions energy: -68.693 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.002 local terms energy: -34.591082 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -7.753 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -100.570459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.570459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.673282 (E_RNA) where: Base-Base interactions energy: -68.332 where: short stacking energy: -28.133 Base-Backbone interact. energy: -1.276 local terms energy: -31.064985 where: bonds (distance) C4'-P energy: -4.959 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -5.725 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: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -100.829011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.829011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.172858 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.004 local terms energy: -35.347969 where: bonds (distance) C4'-P energy: -5.290 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -9.406 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: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -98.257376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.257376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.276626 (E_RNA) where: Base-Base interactions energy: -63.895 where: short stacking energy: -21.132 Base-Backbone interact. energy: -0.039 local terms energy: -34.342131 where: bonds (distance) C4'-P energy: -5.667 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -99.582223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.582223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.921030 (E_RNA) where: Base-Base interactions energy: -65.445 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.336 local terms energy: -34.139488 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -3.575 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -94.417460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.556109 (E_RNA) where: Base-Base interactions energy: -63.015 where: short stacking energy: -23.543 Base-Backbone interact. energy: -0.002 local terms energy: -31.539504 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -3.488 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -89.904596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.904596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.904596 (E_RNA) where: Base-Base interactions energy: -63.182 where: short stacking energy: -24.366 Base-Backbone interact. energy: -0.538 local terms energy: -26.184130 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -2.749 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -107.212308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.212308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212308 (E_RNA) where: Base-Base interactions energy: -68.795 where: short stacking energy: -26.535 Base-Backbone interact. energy: -1.163 local terms energy: -37.253981 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -100.065275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.065275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.065275 (E_RNA) where: Base-Base interactions energy: -67.785 where: short stacking energy: -24.799 Base-Backbone interact. energy: -0.099 local terms energy: -32.181125 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -4.836 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -101.670534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.670534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.797174 (E_RNA) where: Base-Base interactions energy: -71.567 where: short stacking energy: -28.945 Base-Backbone interact. energy: -0.064 local terms energy: -30.166188 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -8.061 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -107.982026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.982026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.982026 (E_RNA) where: Base-Base interactions energy: -72.677 where: short stacking energy: -29.704 Base-Backbone interact. energy: -1.723 local terms energy: -33.582665 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -4.250 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -9.013 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -97.375189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.375189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.261314 (E_RNA) where: Base-Base interactions energy: -60.807 where: short stacking energy: -24.169 Base-Backbone interact. energy: -1.836 local terms energy: -35.618541 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -4.850 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -103.176948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.176948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262880 (E_RNA) where: Base-Base interactions energy: -66.241 where: short stacking energy: -28.295 Base-Backbone interact. energy: -0.375 local terms energy: -36.646752 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.166 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -95.086396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.086396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.090724 (E_RNA) where: Base-Base interactions energy: -59.303 where: short stacking energy: -25.003 Base-Backbone interact. energy: -0.362 local terms energy: -35.426432 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -93.317977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.317977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.322854 (E_RNA) where: Base-Base interactions energy: -63.645 where: short stacking energy: -25.114 Base-Backbone interact. energy: -0.777 local terms energy: -28.899896 where: bonds (distance) C4'-P energy: -5.050 bonds (distance) P-C4' energy: -6.638 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -94.852809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.852809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.889023 (E_RNA) where: Base-Base interactions energy: -60.465 where: short stacking energy: -25.540 Base-Backbone interact. energy: -0.003 local terms energy: -34.421110 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -3.412 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -7.878 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: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -87.332366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.332366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.342002 (E_RNA) where: Base-Base interactions energy: -59.946 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.516 local terms energy: -26.880059 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -5.511 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -3.404 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: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -103.861557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.861557 (E_RNA) where: Base-Base interactions energy: -71.643 where: short stacking energy: -28.093 Base-Backbone interact. energy: -1.228 local terms energy: -30.990289 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -5.544 flat angles C4'-P-C4' energy: -6.258 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -108.088845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.088845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.098658 (E_RNA) where: Base-Base interactions energy: -72.720 where: short stacking energy: -26.651 Base-Backbone interact. energy: -0.036 local terms energy: -35.342514 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -2.080 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -100.627936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.627936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.951844 (E_RNA) where: Base-Base interactions energy: -66.008 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.494 local terms energy: -34.449814 where: bonds (distance) C4'-P energy: -5.299 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -8.512 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -102.213334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.213334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.213334 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -25.411 Base-Backbone interact. energy: -0.032 local terms energy: -36.235172 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.188 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -7.845 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -100.707993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.707993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.707993 (E_RNA) where: Base-Base interactions energy: -64.697 where: short stacking energy: -26.344 Base-Backbone interact. energy: -1.472 local terms energy: -34.538127 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.114 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -7.303 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -100.895737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.895737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.979827 (E_RNA) where: Base-Base interactions energy: -67.035 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.921 local terms energy: -33.024406 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -2.115 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -102.260033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.260033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.505162 (E_RNA) where: Base-Base interactions energy: -69.830 where: short stacking energy: -27.775 Base-Backbone interact. energy: -1.110 local terms energy: -31.565233 where: bonds (distance) C4'-P energy: -7.539 bonds (distance) P-C4' energy: -8.001 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -3.853 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -93.562886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.562886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.839688 (E_RNA) where: Base-Base interactions energy: -61.041 where: short stacking energy: -23.786 Base-Backbone interact. energy: -0.678 local terms energy: -32.121299 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -5.625 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -89.823291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.823291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.983037 (E_RNA) where: Base-Base interactions energy: -60.418 where: short stacking energy: -22.945 Base-Backbone interact. energy: -0.317 local terms energy: -29.248080 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -4.830 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -98.495192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.495192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.518760 (E_RNA) where: Base-Base interactions energy: -65.206 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.042 local terms energy: -33.270269 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -2.557 tors. eta vs tors. theta energy: -7.158 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: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -107.351206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.351206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362304 (E_RNA) where: Base-Base interactions energy: -70.322 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.641 local terms energy: -36.398844 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -9.610 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -106.029299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.029299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.099943 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -30.591 Base-Backbone interact. energy: -0.000 local terms energy: -37.818006 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.419 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -9.196 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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -105.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.062096 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -28.409 Base-Backbone interact. energy: -0.082 local terms energy: -34.362315 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -8.066 flat angles P-C4'-P energy: -3.149 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -101.822479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.822479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.822479 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -26.366 Base-Backbone interact. energy: -0.579 local terms energy: -34.013018 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.131 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -6.732 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -102.624376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.624376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.624376 (E_RNA) where: Base-Base interactions energy: -65.912 where: short stacking energy: -27.397 Base-Backbone interact. energy: -1.254 local terms energy: -35.458860 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -6.748 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -8.739 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -98.907192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.907192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.173868 (E_RNA) where: Base-Base interactions energy: -66.002 where: short stacking energy: -25.260 Base-Backbone interact. energy: -0.564 local terms energy: -32.607727 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.441 flat angles P-C4'-P energy: -2.294 tors. eta vs tors. theta energy: -7.601 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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -96.078603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.078603 (E_RNA) where: Base-Base interactions energy: -68.659 where: short stacking energy: -27.517 Base-Backbone interact. energy: -0.133 local terms energy: -27.285709 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.209 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -2.723 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -98.037462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.037462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.089262 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -23.129 Base-Backbone interact. energy: -0.572 local terms energy: -32.689823 where: bonds (distance) C4'-P energy: -6.445 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.927 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -85.435895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.435895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.445041 (E_RNA) where: Base-Base interactions energy: -60.471 where: short stacking energy: -20.365 Base-Backbone interact. energy: -0.016 local terms energy: -24.958394 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -5.097 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: 0.374 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -87.475372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.475372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.683011 (E_RNA) where: Base-Base interactions energy: -54.755 where: short stacking energy: -20.657 Base-Backbone interact. energy: -2.073 local terms energy: -30.855369 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -7.634 flat angles C4'-P-C4' energy: -5.358 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -109.916102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.916102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.928466 (E_RNA) where: Base-Base interactions energy: -71.983 where: short stacking energy: -30.804 Base-Backbone interact. energy: -0.405 local terms energy: -37.540616 where: bonds (distance) C4'-P energy: -8.019 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -107.814591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.814591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.814591 (E_RNA) where: Base-Base interactions energy: -73.317 where: short stacking energy: -30.375 Base-Backbone interact. energy: -0.332 local terms energy: -34.164901 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.524 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -104.680888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.680888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.680888 (E_RNA) where: Base-Base interactions energy: -70.019 where: short stacking energy: -26.857 Base-Backbone interact. energy: -0.046 local terms energy: -34.615509 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -6.586 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -2.687 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -104.663214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.663214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.696823 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.003 local terms energy: -34.474242 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -9.287 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -7.788 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: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -98.761296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.761296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.918955 (E_RNA) where: Base-Base interactions energy: -64.058 where: short stacking energy: -27.745 Base-Backbone interact. energy: -0.022 local terms energy: -34.838138 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -7.426 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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -96.309256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.309256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.342891 (E_RNA) where: Base-Base interactions energy: -61.200 where: short stacking energy: -22.238 Base-Backbone interact. energy: -1.618 local terms energy: -33.524717 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -2.338 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -96.556513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.556513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.610712 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -26.539 Base-Backbone interact. energy: -0.003 local terms energy: -34.215162 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -95.549703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.549703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.876421 (E_RNA) where: Base-Base interactions energy: -60.793 where: short stacking energy: -25.314 Base-Backbone interact. energy: -0.221 local terms energy: -34.863064 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -100.939417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.939417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.962119 (E_RNA) where: Base-Base interactions energy: -69.181 where: short stacking energy: -25.871 Base-Backbone interact. energy: -0.195 local terms energy: -31.586618 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -3.639 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -8.674 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: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -91.866715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.866715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029571 (E_RNA) where: Base-Base interactions energy: -62.106 where: short stacking energy: -22.369 Base-Backbone interact. energy: -0.847 local terms energy: -29.076203 where: bonds (distance) C4'-P energy: -5.428 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -4.230 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -111.555238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.555238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.555238 (E_RNA) where: Base-Base interactions energy: -71.555 where: short stacking energy: -30.085 Base-Backbone interact. energy: -0.665 local terms energy: -39.335355 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -105.617580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.617580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.617580 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.254 local terms energy: -35.957504 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -106.246315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.246315 (E_RNA) where: Base-Base interactions energy: -65.865 where: short stacking energy: -27.077 Base-Backbone interact. energy: -1.239 local terms energy: -39.143137 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.988 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -98.637827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.637827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.679036 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -22.616 Base-Backbone interact. energy: -0.147 local terms energy: -33.754660 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -98.225792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.225792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.230349 (E_RNA) where: Base-Base interactions energy: -63.478 where: short stacking energy: -25.467 Base-Backbone interact. energy: -0.463 local terms energy: -34.289563 where: bonds (distance) C4'-P energy: -6.060 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -94.418624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.418624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.428724 (E_RNA) where: Base-Base interactions energy: -58.684 where: short stacking energy: -19.139 Base-Backbone interact. energy: -0.254 local terms energy: -35.490435 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -5.418 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.405695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.405695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.450907 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.140 local terms energy: -31.245685 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -5.414 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -101.659162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.659162 (E_RNA) where: Base-Base interactions energy: -65.449 where: short stacking energy: -22.963 Base-Backbone interact. energy: -1.635 local terms energy: -34.574291 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.875 flat angles P-C4'-P energy: -3.627 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -93.724185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.724185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907226 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.401 local terms energy: -28.766500 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -0.304 tors. eta vs tors. theta energy: -7.139 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -92.020090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.020090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.063698 (E_RNA) where: Base-Base interactions energy: -63.957 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.000 local terms energy: -28.106281 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -5.431 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -4.641 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: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -110.765953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.765953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.765953 (E_RNA) where: Base-Base interactions energy: -71.872 where: short stacking energy: -31.658 Base-Backbone interact. energy: -0.164 local terms energy: -38.729463 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -6.901 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -108.178542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.178542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.178542 (E_RNA) where: Base-Base interactions energy: -70.252 where: short stacking energy: -30.336 Base-Backbone interact. energy: -1.353 local terms energy: -36.573268 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -3.422 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -103.417712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.417712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.538446 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.000 local terms energy: -35.082048 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -5.399 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -104.846858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.994995 (E_RNA) where: Base-Base interactions energy: -67.579 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.093 local terms energy: -37.323336 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.704 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -7.430 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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -102.453077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453347 (E_RNA) where: Base-Base interactions energy: -69.288 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.666 local terms energy: -32.499424 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -3.464 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -100.699351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.699351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.745945 (E_RNA) where: Base-Base interactions energy: -66.554 where: short stacking energy: -25.426 Base-Backbone interact. energy: -0.118 local terms energy: -34.073847 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -5.944 flat angles C4'-P-C4' energy: -6.547 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -7.124 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: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -97.563657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.563657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.568684 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -26.451 Base-Backbone interact. energy: -0.283 local terms energy: -30.976807 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -0.657 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -101.538737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.538737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.577899 (E_RNA) where: Base-Base interactions energy: -66.345 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.243 local terms energy: -34.990215 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -7.304 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -96.711996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.711996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.711996 (E_RNA) where: Base-Base interactions energy: -68.777 where: short stacking energy: -28.940 Base-Backbone interact. energy: -0.000 local terms energy: -27.935033 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -7.078 flat angles C4'-P-C4' energy: -6.047 flat angles P-C4'-P energy: -1.203 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -87.836773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.836773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.853499 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -20.941 Base-Backbone interact. energy: 0.474 local terms energy: -32.769946 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -6.852 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -5.162 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: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -111.453479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.453479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.468335 (E_RNA) where: Base-Base interactions energy: -70.041 where: short stacking energy: -27.854 Base-Backbone interact. energy: -1.770 local terms energy: -39.657516 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -8.619 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: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -107.107593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.107593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149157 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -29.405 Base-Backbone interact. energy: -0.911 local terms energy: -35.829911 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.309 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -106.158546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.158546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.189431 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.452 local terms energy: -35.883954 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -102.568984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.568984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.568984 (E_RNA) where: Base-Base interactions energy: -64.302 where: short stacking energy: -24.162 Base-Backbone interact. energy: -0.372 local terms energy: -37.894890 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -5.638 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: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -100.566873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.566873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.572525 (E_RNA) where: Base-Base interactions energy: -65.644 where: short stacking energy: -28.525 Base-Backbone interact. energy: -0.856 local terms energy: -34.072450 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -7.956 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -5.269 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: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -101.544445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.544445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.605923 (E_RNA) where: Base-Base interactions energy: -68.221 where: short stacking energy: -28.815 Base-Backbone interact. energy: -1.141 local terms energy: -32.244583 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -4.957 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -5.838 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -99.895323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.895323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.946372 (E_RNA) where: Base-Base interactions energy: -64.621 where: short stacking energy: -27.056 Base-Backbone interact. energy: -0.005 local terms energy: -35.320143 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.952 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -8.427 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -90.597710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.597710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.642203 (E_RNA) where: Base-Base interactions energy: -61.418 where: short stacking energy: -24.600 Base-Backbone interact. energy: -0.545 local terms energy: -28.678702 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -5.563 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -2.904 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -92.590944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.590944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.590944 (E_RNA) where: Base-Base interactions energy: -62.413 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.007 local terms energy: -30.170771 where: bonds (distance) C4'-P energy: -3.718 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -90.541938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.541938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.554614 (E_RNA) where: Base-Base interactions energy: -57.922 where: short stacking energy: -23.813 Base-Backbone interact. energy: -0.673 local terms energy: -31.959167 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -5.113 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: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -106.015634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.015634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.053358 (E_RNA) where: Base-Base interactions energy: -70.459 where: short stacking energy: -28.391 Base-Backbone interact. energy: -0.017 local terms energy: -35.577280 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -107.582095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.582095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.665770 (E_RNA) where: Base-Base interactions energy: -70.105 where: short stacking energy: -28.387 Base-Backbone interact. energy: -0.648 local terms energy: -36.913040 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -106.641614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.641614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.663703 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -28.096 Base-Backbone interact. energy: -0.156 local terms energy: -36.926110 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -9.020 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: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -102.906758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.906758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.906758 (E_RNA) where: Base-Base interactions energy: -66.192 where: short stacking energy: -26.671 Base-Backbone interact. energy: -1.718 local terms energy: -34.996557 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -5.160 tors. eta vs tors. theta energy: -7.354 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -108.541050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.541050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.541606 (E_RNA) where: Base-Base interactions energy: -72.201 where: short stacking energy: -29.618 Base-Backbone interact. energy: -1.382 local terms energy: -34.958642 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.057 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -98.720511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.720511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793247 (E_RNA) where: Base-Base interactions energy: -66.021 where: short stacking energy: -24.835 Base-Backbone interact. energy: -0.361 local terms energy: -32.410857 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -3.962 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -8.215 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -100.309385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.309385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431732 (E_RNA) where: Base-Base interactions energy: -67.362 where: short stacking energy: -28.880 Base-Backbone interact. energy: -1.741 local terms energy: -31.328458 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -3.728 flat angles P-C4'-P energy: -4.521 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -85.444771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.444771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.607490 (E_RNA) where: Base-Base interactions energy: -54.923 where: short stacking energy: -24.874 Base-Backbone interact. energy: -0.176 local terms energy: -31.508310 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -2.692 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -91.530667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.530667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.570842 (E_RNA) where: Base-Base interactions energy: -61.867 where: short stacking energy: -24.000 Base-Backbone interact. energy: -0.343 local terms energy: -29.360605 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -5.888 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -4.043 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -47.695726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.695726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -49.439247 (E_RNA) where: Base-Base interactions energy: -26.049 where: short stacking energy: -13.839 Base-Backbone interact. energy: -0.026 local terms energy: -23.364311 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -5.374 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -106.277410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.277410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.277410 (E_RNA) where: Base-Base interactions energy: -72.524 where: short stacking energy: -27.623 Base-Backbone interact. energy: -1.595 local terms energy: -32.159183 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -109.477349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.477349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.477349 (E_RNA) where: Base-Base interactions energy: -73.731 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.208 local terms energy: -35.538306 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -2.072 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -101.318414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.318414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.362495 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.009 local terms energy: -37.101192 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -104.806906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.861840 (E_RNA) where: Base-Base interactions energy: -70.394 where: short stacking energy: -29.630 Base-Backbone interact. energy: -0.489 local terms energy: -33.978448 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -3.525 tors. eta vs tors. theta energy: -7.906 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -99.669032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.669032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.692122 (E_RNA) where: Base-Base interactions energy: -65.779 where: short stacking energy: -24.671 Base-Backbone interact. energy: -0.101 local terms energy: -33.811211 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -4.852 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -106.329443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.329443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.517082 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -29.475 Base-Backbone interact. energy: -1.024 local terms energy: -36.606104 where: bonds (distance) C4'-P energy: -7.655 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -103.410779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.410779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.410779 (E_RNA) where: Base-Base interactions energy: -67.354 where: short stacking energy: -29.705 Base-Backbone interact. energy: -1.512 local terms energy: -34.544778 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -91.996454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.996454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.026269 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -23.080 Base-Backbone interact. energy: -0.971 local terms energy: -31.245178 where: bonds (distance) C4'-P energy: -5.501 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -5.363 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -83.182465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.182465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.262871 (E_RNA) where: Base-Base interactions energy: -53.008 where: short stacking energy: -19.628 Base-Backbone interact. energy: 0.514 local terms energy: -30.768998 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -3.211 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -82.718211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.718211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.800834 (E_RNA) where: Base-Base interactions energy: -56.828 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.057 local terms energy: -25.915382 where: bonds (distance) C4'-P energy: -6.242 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -1.631 tors. eta vs tors. theta energy: -2.464 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: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -110.503340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.503340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.503340 (E_RNA) where: Base-Base interactions energy: -68.904 where: short stacking energy: -27.312 Base-Backbone interact. energy: -1.542 local terms energy: -40.056957 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -104.097604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.097604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.117335 (E_RNA) where: Base-Base interactions energy: -69.285 where: short stacking energy: -29.279 Base-Backbone interact. energy: -0.043 local terms energy: -34.789767 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -5.686 flat angles P-C4'-P energy: -3.746 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -105.715540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.715540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.819695 (E_RNA) where: Base-Base interactions energy: -68.648 where: short stacking energy: -27.363 Base-Backbone interact. energy: -1.118 local terms energy: -36.053853 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -6.706 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -101.991535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.991535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.056755 (E_RNA) where: Base-Base interactions energy: -66.826 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.007 local terms energy: -35.224351 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.092 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -99.514187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.514187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.520879 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.413 local terms energy: -38.278815 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -100.011326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.011326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.012198 (E_RNA) where: Base-Base interactions energy: -72.039 where: short stacking energy: -27.847 Base-Backbone interact. energy: -0.000 local terms energy: -27.973286 where: bonds (distance) C4'-P energy: -1.949 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -97.574383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.574383 (E_RNA) where: Base-Base interactions energy: -64.104 where: short stacking energy: -27.005 Base-Backbone interact. energy: -0.574 local terms energy: -32.896208 where: bonds (distance) C4'-P energy: -4.809 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -99.915580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.915580 (E_RNA) where: Base-Base interactions energy: -67.671 where: short stacking energy: -23.240 Base-Backbone interact. energy: -0.406 local terms energy: -31.838976 where: bonds (distance) C4'-P energy: -4.314 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -97.145521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.145521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.145521 (E_RNA) where: Base-Base interactions energy: -60.358 where: short stacking energy: -25.846 Base-Backbone interact. energy: 1.227 local terms energy: -38.013876 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -91.884730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.884730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.932792 (E_RNA) where: Base-Base interactions energy: -59.187 where: short stacking energy: -22.214 Base-Backbone interact. energy: -0.000 local terms energy: -32.745170 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -108.957830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.957830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.957830 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -33.645 Base-Backbone interact. energy: -0.824 local terms energy: -35.294119 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -107.788329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.788329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.914997 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -28.784 Base-Backbone interact. energy: -1.180 local terms energy: -36.449102 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -5.858 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -104.239023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.239023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.255186 (E_RNA) where: Base-Base interactions energy: -71.089 where: short stacking energy: -27.686 Base-Backbone interact. energy: -1.642 local terms energy: -31.524026 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -6.519 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -6.791 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -104.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.900261 (E_RNA) where: Base-Base interactions energy: -71.551 where: short stacking energy: -29.836 Base-Backbone interact. energy: -0.537 local terms energy: -32.812665 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -5.258 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -99.120018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.120018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.136917 (E_RNA) where: Base-Base interactions energy: -68.519 where: short stacking energy: -29.076 Base-Backbone interact. energy: 0.631 local terms energy: -31.249489 where: bonds (distance) C4'-P energy: -5.849 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -102.272180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349858 (E_RNA) where: Base-Base interactions energy: -66.905 where: short stacking energy: -27.391 Base-Backbone interact. energy: -0.642 local terms energy: -34.802661 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -98.292272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.292272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.552546 (E_RNA) where: Base-Base interactions energy: -64.614 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.412 local terms energy: -33.526603 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -7.220 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -1.918 tors. eta vs tors. theta energy: -8.153 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -96.428808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.428808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.433727 (E_RNA) where: Base-Base interactions energy: -64.614 where: short stacking energy: -25.101 Base-Backbone interact. energy: -2.180 local terms energy: -29.639720 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -6.305 flat angles C4'-P-C4' energy: -5.476 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -91.345091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.345091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.437970 (E_RNA) where: Base-Base interactions energy: -58.818 where: short stacking energy: -22.139 Base-Backbone interact. energy: -0.431 local terms energy: -32.189286 where: bonds (distance) C4'-P energy: -6.601 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -94.582451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.582451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.628802 (E_RNA) where: Base-Base interactions energy: -60.796 where: short stacking energy: -24.579 Base-Backbone interact. energy: -0.039 local terms energy: -33.793287 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -6.909 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -4.273 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -110.506479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.506479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.560316 (E_RNA) where: Base-Base interactions energy: -72.781 where: short stacking energy: -30.935 Base-Backbone interact. energy: -1.144 local terms energy: -36.635024 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -8.800 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -105.516973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.516973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.547102 (E_RNA) where: Base-Base interactions energy: -68.429 where: short stacking energy: -27.061 Base-Backbone interact. energy: -0.688 local terms energy: -36.429993 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -103.460599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.460599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.506857 (E_RNA) where: Base-Base interactions energy: -67.094 where: short stacking energy: -34.612 Base-Backbone interact. energy: -0.028 local terms energy: -36.384723 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -100.690239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.690239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.764741 (E_RNA) where: Base-Base interactions energy: -65.910 where: short stacking energy: -26.468 Base-Backbone interact. energy: -1.773 local terms energy: -33.081712 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -100.284549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.284549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.349752 (E_RNA) where: Base-Base interactions energy: -66.674 where: short stacking energy: -32.681 Base-Backbone interact. energy: -0.005 local terms energy: -33.671318 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -100.557693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.557693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.780175 (E_RNA) where: Base-Base interactions energy: -63.203 where: short stacking energy: -27.808 Base-Backbone interact. energy: -1.341 local terms energy: -36.236601 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -7.042 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -99.998255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.998255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.006243 (E_RNA) where: Base-Base interactions energy: -68.722 where: short stacking energy: -26.194 Base-Backbone interact. energy: -0.359 local terms energy: -30.924908 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -4.771 flat angles P-C4'-P energy: -2.651 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -93.217851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.217851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.349856 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -26.136 Base-Backbone interact. energy: -0.081 local terms energy: -27.877128 where: bonds (distance) C4'-P energy: -5.716 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -1.831 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -102.643662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.643662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.657083 (E_RNA) where: Base-Base interactions energy: -66.862 where: short stacking energy: -26.450 Base-Backbone interact. energy: -1.645 local terms energy: -34.149473 where: bonds (distance) C4'-P energy: -4.604 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -8.253 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: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -96.630500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.630500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.638365 (E_RNA) where: Base-Base interactions energy: -63.285 where: short stacking energy: -26.443 Base-Backbone interact. energy: -0.252 local terms energy: -33.101908 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -3.813 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -104.660183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.660183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.703413 (E_RNA) where: Base-Base interactions energy: -69.383 where: short stacking energy: -28.460 Base-Backbone interact. energy: -0.067 local terms energy: -35.253195 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -107.156658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.156658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.234964 (E_RNA) where: Base-Base interactions energy: -69.856 where: short stacking energy: -34.847 Base-Backbone interact. energy: -0.004 local terms energy: -37.375713 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -7.243 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -105.932341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.932341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.938169 (E_RNA) where: Base-Base interactions energy: -70.162 where: short stacking energy: -31.084 Base-Backbone interact. energy: -1.030 local terms energy: -34.745429 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -8.309 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -102.652550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.652550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.652550 (E_RNA) where: Base-Base interactions energy: -69.489 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.456 local terms energy: -32.707708 where: bonds (distance) C4'-P energy: -4.430 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -6.881 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -99.257192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.257192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.461190 (E_RNA) where: Base-Base interactions energy: -62.516 where: short stacking energy: -27.194 Base-Backbone interact. energy: -0.335 local terms energy: -36.609975 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -5.775 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -96.994626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.994626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.023053 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -25.670 Base-Backbone interact. energy: -0.087 local terms energy: -31.500811 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -4.185 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -102.897801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.897801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.930876 (E_RNA) where: Base-Base interactions energy: -71.982 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.003 local terms energy: -30.946297 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -5.769 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -7.041 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: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.430048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.430048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.434173 (E_RNA) where: Base-Base interactions energy: -62.158 where: short stacking energy: -19.048 Base-Backbone interact. energy: 0.925 local terms energy: -34.201288 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -87.761330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.761330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.900824 (E_RNA) where: Base-Base interactions energy: -60.321 where: short stacking energy: -20.785 Base-Backbone interact. energy: -0.001 local terms energy: -27.578676 where: bonds (distance) C4'-P energy: -7.025 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -4.477 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -93.105671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.105671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.322778 (E_RNA) where: Base-Base interactions energy: -60.842 where: short stacking energy: -19.197 Base-Backbone interact. energy: -0.002 local terms energy: -32.479174 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -5.791 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -7.922 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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -107.806343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.806343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851210 (E_RNA) where: Base-Base interactions energy: -67.716 where: short stacking energy: -28.883 Base-Backbone interact. energy: -0.701 local terms energy: -39.434105 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -107.437549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.437549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.474666 (E_RNA) where: Base-Base interactions energy: -69.892 where: short stacking energy: -29.802 Base-Backbone interact. energy: -0.011 local terms energy: -37.572274 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -108.782959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.782959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.782959 (E_RNA) where: Base-Base interactions energy: -72.262 where: short stacking energy: -32.064 Base-Backbone interact. energy: -0.873 local terms energy: -35.648481 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -4.708 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -7.867 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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -104.997548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.997548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.001626 (E_RNA) where: Base-Base interactions energy: -70.134 where: short stacking energy: -28.577 Base-Backbone interact. energy: -0.815 local terms energy: -34.052668 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -100.110979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.110979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.118605 (E_RNA) where: Base-Base interactions energy: -72.365 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.001 local terms energy: -27.752559 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -3.424 flat angles P-C4'-P energy: -1.963 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -98.012762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.012762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.046417 (E_RNA) where: Base-Base interactions energy: -67.596 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.000 local terms energy: -30.450259 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.275 flat angles C4'-P-C4' energy: -4.743 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -103.737803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.737803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.737803 (E_RNA) where: Base-Base interactions energy: -69.924 where: short stacking energy: -29.540 Base-Backbone interact. energy: -1.253 local terms energy: -32.560321 where: bonds (distance) C4'-P energy: -4.801 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.203 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -94.710795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.710795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.812935 (E_RNA) where: Base-Base interactions energy: -64.356 where: short stacking energy: -22.611 Base-Backbone interact. energy: -0.040 local terms energy: -30.416883 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.775 flat angles C4'-P-C4' energy: -6.187 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -93.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.234740 (E_RNA) where: Base-Base interactions energy: -68.330 where: short stacking energy: -28.455 Base-Backbone interact. energy: -0.426 local terms energy: -24.478702 where: bonds (distance) C4'-P energy: -6.031 bonds (distance) P-C4' energy: -2.241 flat angles C4'-P-C4' energy: -3.705 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -94.357334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.357334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.419430 (E_RNA) where: Base-Base interactions energy: -62.274 where: short stacking energy: -22.588 Base-Backbone interact. energy: -0.833 local terms energy: -31.312750 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -3.864 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -6.435 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: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -107.763830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.763830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.804042 (E_RNA) where: Base-Base interactions energy: -70.852 where: short stacking energy: -30.303 Base-Backbone interact. energy: -1.631 local terms energy: -35.320510 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.901 flat angles P-C4'-P energy: -3.628 tors. eta vs tors. theta energy: -8.388 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -109.695566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.695566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.799137 (E_RNA) where: Base-Base interactions energy: -74.329 where: short stacking energy: -32.926 Base-Backbone interact. energy: -0.000 local terms energy: -35.470443 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -4.455 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -8.082 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: 31 Temperature: 1.000000 Total energy: -103.300414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.300414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.308863 (E_RNA) where: Base-Base interactions energy: -69.121 where: short stacking energy: -27.402 Base-Backbone interact. energy: -0.000 local terms energy: -34.187697 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -102.839651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.839651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.839651 (E_RNA) where: Base-Base interactions energy: -69.229 where: short stacking energy: -26.773 Base-Backbone interact. energy: -0.979 local terms energy: -32.631712 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.191 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -5.207 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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -99.207877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.207877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.207877 (E_RNA) where: Base-Base interactions energy: -67.949 where: short stacking energy: -25.232 Base-Backbone interact. energy: -0.019 local terms energy: -31.239720 where: bonds (distance) C4'-P energy: -3.493 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -7.568 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: 31 Temperature: 1.150000 Total energy: -99.445251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.445251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.445251 (E_RNA) where: Base-Base interactions energy: -62.272 where: short stacking energy: -24.255 Base-Backbone interact. energy: -0.873 local terms energy: -36.300338 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -6.730 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -96.859773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.859773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.859773 (E_RNA) where: Base-Base interactions energy: -64.786 where: short stacking energy: -24.152 Base-Backbone interact. energy: -0.860 local terms energy: -31.213384 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.452 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -100.106021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.106021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.109621 (E_RNA) where: Base-Base interactions energy: -63.076 where: short stacking energy: -26.002 Base-Backbone interact. energy: -1.445 local terms energy: -35.588181 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -8.411 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -91.652094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.652094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.761048 (E_RNA) where: Base-Base interactions energy: -58.981 where: short stacking energy: -22.853 Base-Backbone interact. energy: -0.702 local terms energy: -32.078495 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -90.630399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630399 (E_RNA) where: Base-Base interactions energy: -62.870 where: short stacking energy: -25.291 Base-Backbone interact. energy: -0.001 local terms energy: -27.759449 where: bonds (distance) C4'-P energy: -4.148 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.106 flat angles P-C4'-P energy: -1.246 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -109.885315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.885315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.885315 (E_RNA) where: Base-Base interactions energy: -70.821 where: short stacking energy: -26.583 Base-Backbone interact. energy: -1.324 local terms energy: -37.740737 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -108.146319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.146319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.146998 (E_RNA) where: Base-Base interactions energy: -69.258 where: short stacking energy: -26.776 Base-Backbone interact. energy: -0.788 local terms energy: -38.101584 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -97.812401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.812401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.890737 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -22.620 Base-Backbone interact. energy: -0.000 local terms energy: -35.091754 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.324 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -104.563204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.563204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.610039 (E_RNA) where: Base-Base interactions energy: -66.199 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.044 local terms energy: -38.367481 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -8.601 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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -102.129295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.129295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.206294 (E_RNA) where: Base-Base interactions energy: -72.414 where: short stacking energy: -31.635 Base-Backbone interact. energy: -0.895 local terms energy: -28.897509 where: bonds (distance) C4'-P energy: -4.317 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.046 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -100.579851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.579851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.649728 (E_RNA) where: Base-Base interactions energy: -67.884 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.289 local terms energy: -32.476853 where: bonds (distance) C4'-P energy: -5.484 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -2.346 tors. eta vs tors. theta energy: -9.500 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -93.405712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.405712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.439566 (E_RNA) where: Base-Base interactions energy: -62.513 where: short stacking energy: -21.228 Base-Backbone interact. energy: -0.046 local terms energy: -30.881467 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -94.665754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.690285 (E_RNA) where: Base-Base interactions energy: -59.575 where: short stacking energy: -22.780 Base-Backbone interact. energy: -0.873 local terms energy: -34.242195 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -7.624 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -5.055 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -96.706649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.706649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.772291 (E_RNA) where: Base-Base interactions energy: -67.095 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.783 local terms energy: -28.894549 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -7.375 flat angles P-C4'-P energy: -1.204 tors. eta vs tors. theta energy: -4.769 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: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -92.268417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.268417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.338399 (E_RNA) where: Base-Base interactions energy: -63.319 where: short stacking energy: -30.545 Base-Backbone interact. energy: -0.464 local terms energy: -28.554901 where: bonds (distance) C4'-P energy: -4.644 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -3.877 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -6.257 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -108.289236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.289236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.307793 (E_RNA) where: Base-Base interactions energy: -73.671 where: short stacking energy: -30.315 Base-Backbone interact. energy: -0.060 local terms energy: -34.576519 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -104.238295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.238295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.238295 (E_RNA) where: Base-Base interactions energy: -67.051 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.076 local terms energy: -37.111323 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -8.132 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -110.007860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.007860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.009909 (E_RNA) where: Base-Base interactions energy: -71.561 where: short stacking energy: -31.548 Base-Backbone interact. energy: -1.254 local terms energy: -37.195565 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.971 flat angles P-C4'-P energy: -4.330 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -103.388015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.388015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632453 (E_RNA) where: Base-Base interactions energy: -66.201 where: short stacking energy: -27.132 Base-Backbone interact. energy: -1.573 local terms energy: -35.858562 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.650 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -99.695717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.695717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.898044 (E_RNA) where: Base-Base interactions energy: -66.515 where: short stacking energy: -30.981 Base-Backbone interact. energy: -0.074 local terms energy: -33.309431 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -6.570 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -6.179 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -100.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.285673 (E_RNA) where: Base-Base interactions energy: -65.517 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.695 local terms energy: -34.074075 where: bonds (distance) C4'-P energy: -7.053 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -91.834488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.834488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.858424 (E_RNA) where: Base-Base interactions energy: -58.321 where: short stacking energy: -24.317 Base-Backbone interact. energy: -0.000 local terms energy: -33.537721 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -97.177443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177443 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -22.424 Base-Backbone interact. energy: -1.058 local terms energy: -35.343434 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -97.316799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.316799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.316799 (E_RNA) where: Base-Base interactions energy: -62.775 where: short stacking energy: -24.362 Base-Backbone interact. energy: -0.289 local terms energy: -34.253212 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -5.806 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -90.883830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.883830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.883830 (E_RNA) where: Base-Base interactions energy: -65.426 where: short stacking energy: -25.169 Base-Backbone interact. energy: -0.705 local terms energy: -24.752402 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -6.166 flat angles C4'-P-C4' energy: -5.175 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -107.448278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.448278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.466271 (E_RNA) where: Base-Base interactions energy: -67.472 where: short stacking energy: -26.406 Base-Backbone interact. energy: -0.499 local terms energy: -39.495478 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -104.020960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.020960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.020960 (E_RNA) where: Base-Base interactions energy: -70.731 where: short stacking energy: -29.486 Base-Backbone interact. energy: -0.720 local terms energy: -32.570019 where: bonds (distance) C4'-P energy: -4.893 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -105.709454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.709454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746600 (E_RNA) where: Base-Base interactions energy: -69.205 where: short stacking energy: -29.534 Base-Backbone interact. energy: -0.414 local terms energy: -36.127083 where: bonds (distance) C4'-P energy: -7.869 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.031 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -7.830 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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -102.809333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.809333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.809333 (E_RNA) where: Base-Base interactions energy: -65.279 where: short stacking energy: -24.097 Base-Backbone interact. energy: -1.018 local terms energy: -36.512544 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -6.495 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: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -101.879518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.879518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.922023 (E_RNA) where: Base-Base interactions energy: -67.138 where: short stacking energy: -31.051 Base-Backbone interact. energy: -0.001 local terms energy: -34.782666 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.011 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -9.468 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -100.519319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.519319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.531087 (E_RNA) where: Base-Base interactions energy: -69.588 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.272 local terms energy: -30.670725 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -5.490 flat angles C4'-P-C4' energy: -5.381 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -92.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.552261 (E_RNA) where: Base-Base interactions energy: -60.477 where: short stacking energy: -25.186 Base-Backbone interact. energy: -0.012 local terms energy: -32.063390 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -102.977460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.977460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.981444 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.404 local terms energy: -37.489569 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -87.107853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.107853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.782919 (E_RNA) where: Base-Base interactions energy: -56.700 where: short stacking energy: -23.910 Base-Backbone interact. energy: 0.495 local terms energy: -31.577756 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -6.072 flat angles C4'-P-C4' energy: -6.944 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -95.936383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.936383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.973005 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.015 local terms energy: -31.230493 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -4.935 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -2.599 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -107.294242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.294242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.337891 (E_RNA) where: Base-Base interactions energy: -70.733 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.455 local terms energy: -36.150347 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -109.178467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.178467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.186296 (E_RNA) where: Base-Base interactions energy: -71.160 where: short stacking energy: -31.639 Base-Backbone interact. energy: -1.833 local terms energy: -36.194071 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -106.279621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.279621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.313030 (E_RNA) where: Base-Base interactions energy: -68.948 where: short stacking energy: -31.122 Base-Backbone interact. energy: -0.005 local terms energy: -37.359492 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -8.934 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: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -101.114562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.114562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.114562 (E_RNA) where: Base-Base interactions energy: -65.210 where: short stacking energy: -27.483 Base-Backbone interact. energy: -0.827 local terms energy: -35.077023 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -6.473 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -100.291416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.291416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.357011 (E_RNA) where: Base-Base interactions energy: -67.513 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.019 local terms energy: -32.824865 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.144 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -98.465851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.465851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.528492 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -33.361 Base-Backbone interact. energy: -0.013 local terms energy: -31.426017 where: bonds (distance) C4'-P energy: -2.977 bonds (distance) P-C4' energy: -6.238 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -95.603245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.603245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.603245 (E_RNA) where: Base-Base interactions energy: -61.876 where: short stacking energy: -22.761 Base-Backbone interact. energy: -0.001 local terms energy: -33.726657 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -5.938 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -92.194551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.194551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.194551 (E_RNA) where: Base-Base interactions energy: -60.663 where: short stacking energy: -23.460 Base-Backbone interact. energy: -0.216 local terms energy: -31.315794 where: bonds (distance) C4'-P energy: -6.699 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -4.597 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -94.761788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.761788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.772187 (E_RNA) where: Base-Base interactions energy: -60.881 where: short stacking energy: -19.820 Base-Backbone interact. energy: -1.401 local terms energy: -32.490268 where: bonds (distance) C4'-P energy: -5.386 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.178 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -4.610 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -93.266732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.266732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.266732 (E_RNA) where: Base-Base interactions energy: -58.910 where: short stacking energy: -21.342 Base-Backbone interact. energy: -0.600 local terms energy: -33.756352 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.536 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -109.120175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.120175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.120175 (E_RNA) where: Base-Base interactions energy: -72.344 where: short stacking energy: -29.089 Base-Backbone interact. energy: -0.779 local terms energy: -35.997489 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -105.328480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.328480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.521315 (E_RNA) where: Base-Base interactions energy: -66.460 where: short stacking energy: -29.988 Base-Backbone interact. energy: -1.554 local terms energy: -37.507258 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -9.274 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -6.815 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: 36 Temperature: 1.000000 Total energy: -103.173677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.173677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.251614 (E_RNA) where: Base-Base interactions energy: -68.858 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.269 local terms energy: -34.124031 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -103.000218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.000218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.000218 (E_RNA) where: Base-Base interactions energy: -64.815 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.623 local terms energy: -37.561779 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -8.678 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: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -101.685288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.685288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715836 (E_RNA) where: Base-Base interactions energy: -69.979 where: short stacking energy: -29.725 Base-Backbone interact. energy: -0.669 local terms energy: -31.068170 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -4.733 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -102.636286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.636286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.636286 (E_RNA) where: Base-Base interactions energy: -64.582 where: short stacking energy: -30.130 Base-Backbone interact. energy: -1.075 local terms energy: -36.979439 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -96.149387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.149387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.182898 (E_RNA) where: Base-Base interactions energy: -64.410 where: short stacking energy: -23.674 Base-Backbone interact. energy: -1.729 local terms energy: -30.043652 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -92.149939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.149939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.154892 (E_RNA) where: Base-Base interactions energy: -61.499 where: short stacking energy: -22.409 Base-Backbone interact. energy: -0.001 local terms energy: -30.655261 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -93.715199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.715199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.783105 (E_RNA) where: Base-Base interactions energy: -62.386 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.002 local terms energy: -31.395144 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -2.390 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -88.098603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.098603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.150033 (E_RNA) where: Base-Base interactions energy: -57.560 where: short stacking energy: -20.820 Base-Backbone interact. energy: -0.095 local terms energy: -30.494533 where: bonds (distance) C4'-P energy: -5.162 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -105.765047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.790334 (E_RNA) where: Base-Base interactions energy: -70.448 where: short stacking energy: -26.697 Base-Backbone interact. energy: -0.007 local terms energy: -35.334749 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -4.538 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -110.090733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.090733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.118014 (E_RNA) where: Base-Base interactions energy: -74.254 where: short stacking energy: -31.163 Base-Backbone interact. energy: -0.853 local terms energy: -35.010297 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -106.044879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.044879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.083698 (E_RNA) where: Base-Base interactions energy: -71.056 where: short stacking energy: -28.344 Base-Backbone interact. energy: -1.441 local terms energy: -33.586645 where: bonds (distance) C4'-P energy: -3.618 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -103.698686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.698686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.698686 (E_RNA) where: Base-Base interactions energy: -68.299 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.700 local terms energy: -34.700167 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -4.935 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -8.139 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: 37 Temperature: 1.100000 Total energy: -105.651236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.651236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.743800 (E_RNA) where: Base-Base interactions energy: -68.657 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.720 local terms energy: -36.366918 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -6.849 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -99.785002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.785002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.785002 (E_RNA) where: Base-Base interactions energy: -66.174 where: short stacking energy: -25.385 Base-Backbone interact. energy: -0.086 local terms energy: -33.525943 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.204 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -96.787165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.787165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.790802 (E_RNA) where: Base-Base interactions energy: -68.172 where: short stacking energy: -29.338 Base-Backbone interact. energy: -0.419 local terms energy: -28.199062 where: bonds (distance) C4'-P energy: -2.996 bonds (distance) P-C4' energy: -6.063 flat angles C4'-P-C4' energy: -6.029 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -95.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.807519 (E_RNA) where: Base-Base interactions energy: -70.537 where: short stacking energy: -28.339 Base-Backbone interact. energy: -0.911 local terms energy: -24.359356 where: bonds (distance) C4'-P energy: -5.832 bonds (distance) P-C4' energy: -3.533 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -3.124 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -98.031126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.031126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.213591 (E_RNA) where: Base-Base interactions energy: -64.897 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.063 local terms energy: -33.254221 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -6.621 flat angles C4'-P-C4' energy: -7.702 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -71.888094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.888094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.971787 (E_RNA) where: Base-Base interactions energy: -46.365 where: short stacking energy: -19.212 Base-Backbone interact. energy: -0.131 local terms energy: -25.476738 where: bonds (distance) C4'-P energy: -5.182 bonds (distance) P-C4' energy: -5.695 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: -3.135 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: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -106.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.848610 (E_RNA) where: Base-Base interactions energy: -70.969 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.000 local terms energy: -35.879912 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -106.904709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.904709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.904709 (E_RNA) where: Base-Base interactions energy: -70.580 where: short stacking energy: -28.926 Base-Backbone interact. energy: -1.666 local terms energy: -34.658846 where: bonds (distance) C4'-P energy: -6.392 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -104.987892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.987892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.056387 (E_RNA) where: Base-Base interactions energy: -67.916 where: short stacking energy: -25.798 Base-Backbone interact. energy: -1.043 local terms energy: -36.097231 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -99.977952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.977952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.977952 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.234 local terms energy: -29.192684 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -5.247 flat angles C4'-P-C4' energy: -6.346 flat angles P-C4'-P energy: -2.147 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -104.671906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.671906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.741959 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -26.150 Base-Backbone interact. energy: -0.394 local terms energy: -36.961566 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -100.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.855894 (E_RNA) where: Base-Base interactions energy: -70.240 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.002 local terms energy: -30.613753 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -6.720 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -103.162946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.162946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.162946 (E_RNA) where: Base-Base interactions energy: -66.707 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.993 local terms energy: -35.462949 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.653 flat angles C4'-P-C4' energy: -6.479 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -96.316809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.316809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.345048 (E_RNA) where: Base-Base interactions energy: -63.618 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.039 local terms energy: -32.688431 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -52.760768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.760768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -54.086448 (E_RNA) where: Base-Base interactions energy: -24.579 where: short stacking energy: -14.256 Base-Backbone interact. energy: -0.093 local terms energy: -29.414775 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -3.873 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -90.521599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.521599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.608149 (E_RNA) where: Base-Base interactions energy: -62.313 where: short stacking energy: -26.789 Base-Backbone interact. energy: -0.287 local terms energy: -28.008408 where: bonds (distance) C4'-P energy: -5.840 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -4.634 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -105.584107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.584107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.588251 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -29.249 Base-Backbone interact. energy: -0.039 local terms energy: -33.441372 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -108.502760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.502760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.502760 (E_RNA) where: Base-Base interactions energy: -75.467 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.334 local terms energy: -32.701687 where: bonds (distance) C4'-P energy: -5.586 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -108.496740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496740 (E_RNA) where: Base-Base interactions energy: -72.005 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.043 local terms energy: -36.449251 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -3.470 tors. eta vs tors. theta energy: -8.411 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -101.347582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.417781 (E_RNA) where: Base-Base interactions energy: -68.742 where: short stacking energy: -26.924 Base-Backbone interact. energy: -1.783 local terms energy: -30.892886 where: bonds (distance) C4'-P energy: -6.424 bonds (distance) P-C4' energy: -5.048 flat angles C4'-P-C4' energy: -6.477 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -103.639344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.639344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.645201 (E_RNA) where: Base-Base interactions energy: -70.856 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.285 local terms energy: -32.504809 where: bonds (distance) C4'-P energy: -3.569 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.552 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -7.805 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -102.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.129828 (E_RNA) where: Base-Base interactions energy: -66.171 where: short stacking energy: -27.231 Base-Backbone interact. energy: 0.188 local terms energy: -36.146378 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -6.417 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: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -101.392035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.392035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525689 (E_RNA) where: Base-Base interactions energy: -65.808 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.533 local terms energy: -35.184699 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -65.293930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.293930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.652335 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -10.065 Base-Backbone interact. energy: -0.100 local terms energy: -30.243516 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -5.963 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -93.658994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.658994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.256584 (E_RNA) where: Base-Base interactions energy: -56.410 where: short stacking energy: -22.809 Base-Backbone interact. energy: -0.536 local terms energy: -37.310016 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -6.938 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: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -91.570771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.570771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.769793 (E_RNA) where: Base-Base interactions energy: -62.561 where: short stacking energy: -21.813 Base-Backbone interact. energy: -0.023 local terms energy: -29.185616 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -5.750 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -108.189572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.189572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.267776 (E_RNA) where: Base-Base interactions energy: -72.211 where: short stacking energy: -33.551 Base-Backbone interact. energy: -0.704 local terms energy: -35.352668 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -106.048768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.048768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.081341 (E_RNA) where: Base-Base interactions energy: -71.845 where: short stacking energy: -27.722 Base-Backbone interact. energy: -1.134 local terms energy: -33.102311 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -105.362854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.362854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.519416 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -27.474 Base-Backbone interact. energy: -0.317 local terms energy: -36.686846 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.220 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -105.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.590442 (E_RNA) where: Base-Base interactions energy: -72.092 where: short stacking energy: -28.976 Base-Backbone interact. energy: -1.341 local terms energy: -32.157358 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -5.526 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -105.216025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.216025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.216025 (E_RNA) where: Base-Base interactions energy: -69.727 where: short stacking energy: -29.085 Base-Backbone interact. energy: -1.389 local terms energy: -34.100193 where: bonds (distance) C4'-P energy: -6.855 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -3.592 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -8.861 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: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -96.728181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.728181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.728181 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -19.774 Base-Backbone interact. energy: -0.884 local terms energy: -34.140102 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -95.492573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.492573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.496849 (E_RNA) where: Base-Base interactions energy: -64.473 where: short stacking energy: -24.462 Base-Backbone interact. energy: -1.311 local terms energy: -29.713381 where: bonds (distance) C4'-P energy: -4.802 bonds (distance) P-C4' energy: -6.312 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -6.460 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -92.184438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.184438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.196663 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -24.259 Base-Backbone interact. energy: -0.455 local terms energy: -28.125929 where: bonds (distance) C4'-P energy: -5.059 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -4.995 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -90.793325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.793325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.866618 (E_RNA) where: Base-Base interactions energy: -61.340 where: short stacking energy: -26.511 Base-Backbone interact. energy: -0.006 local terms energy: -29.520314 where: bonds (distance) C4'-P energy: -5.232 bonds (distance) P-C4' energy: -6.252 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -85.738848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.738848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.004187 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -18.783 Base-Backbone interact. energy: -0.001 local terms energy: -31.083264 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -5.093 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: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -107.125313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.125313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.125313 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.408 local terms energy: -37.438766 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -110.847809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.847809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.858242 (E_RNA) where: Base-Base interactions energy: -73.323 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.509 local terms energy: -37.026695 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.865 flat angles C4'-P-C4' energy: -5.706 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -107.961934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.961934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.961934 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -29.315 Base-Backbone interact. energy: -0.634 local terms energy: -36.723561 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -5.701 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -8.520 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -100.353509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.353509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.353509 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.000 local terms energy: -32.221959 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -8.285 flat angles P-C4'-P energy: -2.636 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -99.208491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.208491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.214147 (E_RNA) where: Base-Base interactions energy: -65.941 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.003 local terms energy: -33.270395 where: bonds (distance) C4'-P energy: -6.353 bonds (distance) P-C4' energy: -6.088 flat angles C4'-P-C4' energy: -8.257 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -6.158 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -97.523967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.523967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.672837 (E_RNA) where: Base-Base interactions energy: -66.335 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.228 local terms energy: -31.109589 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -2.107 tors. eta vs tors. theta energy: -7.277 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: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -94.851853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.851853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.953256 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -24.580 Base-Backbone interact. energy: -0.194 local terms energy: -38.195202 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -93.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.855112 (E_RNA) where: Base-Base interactions energy: -64.548 where: short stacking energy: -23.596 Base-Backbone interact. energy: -0.004 local terms energy: -29.302427 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -4.747 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -102.054512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.054512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.103647 (E_RNA) where: Base-Base interactions energy: -69.741 where: short stacking energy: -29.385 Base-Backbone interact. energy: -0.159 local terms energy: -32.203518 where: bonds (distance) C4'-P energy: -5.177 bonds (distance) P-C4' energy: -7.309 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -89.959007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.959007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.959007 (E_RNA) where: Base-Base interactions energy: -59.027 where: short stacking energy: -26.731 Base-Backbone interact. energy: -0.224 local terms energy: -30.708327 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -109.566431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.566431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.579201 (E_RNA) where: Base-Base interactions energy: -70.403 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.000 local terms energy: -39.176342 where: bonds (distance) C4'-P energy: -7.141 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -103.133315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.133315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.168577 (E_RNA) where: Base-Base interactions energy: -68.122 where: short stacking energy: -25.140 Base-Backbone interact. energy: -0.157 local terms energy: -34.889227 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -8.574 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -5.602 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: 42 Temperature: 1.000000 Total energy: -109.480365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.480365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.480365 (E_RNA) where: Base-Base interactions energy: -71.179 where: short stacking energy: -30.205 Base-Backbone interact. energy: -0.948 local terms energy: -37.353434 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -8.861 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -105.271850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.271850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.283840 (E_RNA) where: Base-Base interactions energy: -71.681 where: short stacking energy: -30.242 Base-Backbone interact. energy: -0.378 local terms energy: -33.224812 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -104.188415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.215943 (E_RNA) where: Base-Base interactions energy: -72.852 where: short stacking energy: -29.877 Base-Backbone interact. energy: -0.134 local terms energy: -31.230561 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -100.124709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.124709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.124709 (E_RNA) where: Base-Base interactions energy: -65.838 where: short stacking energy: -24.450 Base-Backbone interact. energy: -0.452 local terms energy: -33.835265 where: bonds (distance) C4'-P energy: -5.952 bonds (distance) P-C4' energy: -6.205 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -101.797938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.797938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.943568 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -27.293 Base-Backbone interact. energy: -2.012 local terms energy: -34.345841 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.234 flat angles C4'-P-C4' energy: -4.841 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -94.705078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.705078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.752465 (E_RNA) where: Base-Base interactions energy: -66.112 where: short stacking energy: -32.650 Base-Backbone interact. energy: -0.001 local terms energy: -28.639468 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -7.603 flat angles C4'-P-C4' energy: -4.164 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -94.028695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.028695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.030322 (E_RNA) where: Base-Base interactions energy: -63.550 where: short stacking energy: -22.498 Base-Backbone interact. energy: -0.334 local terms energy: -30.146334 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -98.488538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.488538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.606119 (E_RNA) where: Base-Base interactions energy: -66.181 where: short stacking energy: -27.825 Base-Backbone interact. energy: -0.011 local terms energy: -32.414495 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -103.892103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.919570 (E_RNA) where: Base-Base interactions energy: -71.529 where: short stacking energy: -29.190 Base-Backbone interact. energy: -0.371 local terms energy: -32.018972 where: bonds (distance) C4'-P energy: -3.954 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -6.240 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -107.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464566 (E_RNA) where: Base-Base interactions energy: -68.717 where: short stacking energy: -25.927 Base-Backbone interact. energy: -2.048 local terms energy: -36.699218 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -102.824580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.824580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.824580 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.618 local terms energy: -33.146873 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -101.629198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.629198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.629198 (E_RNA) where: Base-Base interactions energy: -71.518 where: short stacking energy: -28.105 Base-Backbone interact. energy: -0.666 local terms energy: -29.444817 where: bonds (distance) C4'-P energy: -4.757 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -2.213 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -100.658866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.658866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.688323 (E_RNA) where: Base-Base interactions energy: -64.245 where: short stacking energy: -32.398 Base-Backbone interact. energy: -0.000 local terms energy: -36.443523 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -102.416641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.416641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455449 (E_RNA) where: Base-Base interactions energy: -68.212 where: short stacking energy: -30.251 Base-Backbone interact. energy: -1.166 local terms energy: -33.077184 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -100.804650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.804650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.804650 (E_RNA) where: Base-Base interactions energy: -63.353 where: short stacking energy: -23.109 Base-Backbone interact. energy: 0.830 local terms energy: -38.281627 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -91.324821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.324821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.359800 (E_RNA) where: Base-Base interactions energy: -63.977 where: short stacking energy: -29.340 Base-Backbone interact. energy: -1.282 local terms energy: -26.101282 where: bonds (distance) C4'-P energy: -4.169 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -4.503 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -6.613 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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -89.203832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.203832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.227036 (E_RNA) where: Base-Base interactions energy: -57.276 where: short stacking energy: -22.063 Base-Backbone interact. energy: -0.001 local terms energy: -31.949994 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -4.632 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -7.720 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: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -95.231616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.231616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235283 (E_RNA) where: Base-Base interactions energy: -59.259 where: short stacking energy: -20.120 Base-Backbone interact. energy: -0.049 local terms energy: -35.927945 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.987 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -106.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945725 (E_RNA) where: Base-Base interactions energy: -73.236 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.000 local terms energy: -33.709958 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -9.217 flat angles P-C4'-P energy: -1.707 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -110.322859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.322859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.322859 (E_RNA) where: Base-Base interactions energy: -72.662 where: short stacking energy: -31.739 Base-Backbone interact. energy: -1.033 local terms energy: -36.628007 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.570 flat angles P-C4'-P energy: -4.598 tors. eta vs tors. theta energy: -8.849 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -105.886303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.886303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.917015 (E_RNA) where: Base-Base interactions energy: -68.749 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.069 local terms energy: -37.099087 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -105.836523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.836523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.836523 (E_RNA) where: Base-Base interactions energy: -71.584 where: short stacking energy: -29.101 Base-Backbone interact. energy: 0.916 local terms energy: -35.169056 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.144 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -6.101 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -102.276497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.276497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.337842 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -26.974 Base-Backbone interact. energy: -0.053 local terms energy: -34.871044 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -8.233 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -98.373899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.373899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.401686 (E_RNA) where: Base-Base interactions energy: -66.432 where: short stacking energy: -24.742 Base-Backbone interact. energy: -0.753 local terms energy: -31.216129 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -5.418 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -96.514214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.514214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.652344 (E_RNA) where: Base-Base interactions energy: -63.704 where: short stacking energy: -27.812 Base-Backbone interact. energy: -0.149 local terms energy: -32.799429 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.361 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -96.906131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.906131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.982218 (E_RNA) where: Base-Base interactions energy: -63.015 where: short stacking energy: -24.849 Base-Backbone interact. energy: -0.520 local terms energy: -33.447097 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -4.597 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -6.486 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: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -93.838148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.838148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.838148 (E_RNA) where: Base-Base interactions energy: -64.246 where: short stacking energy: -24.564 Base-Backbone interact. energy: -0.029 local terms energy: -29.563056 where: bonds (distance) C4'-P energy: -5.919 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -91.313311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.313311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.313311 (E_RNA) where: Base-Base interactions energy: -61.764 where: short stacking energy: -24.485 Base-Backbone interact. energy: -0.909 local terms energy: -28.639563 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -2.039 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -105.598928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.598928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.620556 (E_RNA) where: Base-Base interactions energy: -69.752 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.723 local terms energy: -35.145667 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -106.535772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.535772 (E_RNA) where: Base-Base interactions energy: -67.646 where: short stacking energy: -26.835 Base-Backbone interact. energy: -1.330 local terms energy: -37.560281 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -107.270347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.270347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.272815 (E_RNA) where: Base-Base interactions energy: -72.704 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.466 local terms energy: -34.102828 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -6.954 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -101.978418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.978418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.987416 (E_RNA) where: Base-Base interactions energy: -67.555 where: short stacking energy: -30.647 Base-Backbone interact. energy: -0.049 local terms energy: -34.383081 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -5.968 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -103.928435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.928435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.989970 (E_RNA) where: Base-Base interactions energy: -71.379 where: short stacking energy: -29.642 Base-Backbone interact. energy: 0.417 local terms energy: -33.027420 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -6.429 flat angles C4'-P-C4' energy: -6.232 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -8.228 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: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -98.787919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.787919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.813601 (E_RNA) where: Base-Base interactions energy: -63.887 where: short stacking energy: -27.239 Base-Backbone interact. energy: -0.977 local terms energy: -33.949354 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.281 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -95.126757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.126757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.697158 (E_RNA) where: Base-Base interactions energy: -61.258 where: short stacking energy: -26.337 Base-Backbone interact. energy: -0.276 local terms energy: -34.162700 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -4.980 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -99.278181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.278181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.359022 (E_RNA) where: Base-Base interactions energy: -69.633 where: short stacking energy: -26.979 Base-Backbone interact. energy: -0.128 local terms energy: -29.598053 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -4.544 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -4.580 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -78.460116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.460116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.337049 (E_RNA) where: Base-Base interactions energy: -52.527 where: short stacking energy: -22.224 Base-Backbone interact. energy: -0.223 local terms energy: -26.587134 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -3.696 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -3.076 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: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -87.847522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.847522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.905940 (E_RNA) where: Base-Base interactions energy: -58.169 where: short stacking energy: -19.368 Base-Backbone interact. energy: -0.013 local terms energy: -29.724016 where: bonds (distance) C4'-P energy: -5.369 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -3.583 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: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -108.368743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.368743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.406422 (E_RNA) where: Base-Base interactions energy: -72.369 where: short stacking energy: -29.062 Base-Backbone interact. energy: -0.024 local terms energy: -36.013476 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -8.314 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -107.138296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.138296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.138296 (E_RNA) where: Base-Base interactions energy: -69.935 where: short stacking energy: -28.854 Base-Backbone interact. energy: -1.041 local terms energy: -36.162516 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -103.836049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.836049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.836049 (E_RNA) where: Base-Base interactions energy: -66.049 where: short stacking energy: -27.487 Base-Backbone interact. energy: -0.093 local terms energy: -37.694199 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -5.109 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -9.690 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: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -103.252768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.280500 (E_RNA) where: Base-Base interactions energy: -70.469 where: short stacking energy: -29.393 Base-Backbone interact. energy: -1.015 local terms energy: -31.796307 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -5.268 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -3.170 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -102.350440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.350440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.352210 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -29.423 Base-Backbone interact. energy: 0.260 local terms energy: -33.858595 where: bonds (distance) C4'-P energy: -4.930 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -102.016155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.016155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.016155 (E_RNA) where: Base-Base interactions energy: -69.430 where: short stacking energy: -28.043 Base-Backbone interact. energy: -1.580 local terms energy: -31.006812 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.027 flat angles C4'-P-C4' energy: -6.747 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -98.097118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.097118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097118 (E_RNA) where: Base-Base interactions energy: -64.123 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.320 local terms energy: -33.654119 where: bonds (distance) C4'-P energy: -3.763 bonds (distance) P-C4' energy: -7.399 flat angles C4'-P-C4' energy: -9.350 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -91.570599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.570599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.570599 (E_RNA) where: Base-Base interactions energy: -61.134 where: short stacking energy: -24.023 Base-Backbone interact. energy: -0.527 local terms energy: -29.909228 where: bonds (distance) C4'-P energy: -4.003 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -3.371 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -88.336116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.336116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.625105 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -19.385 Base-Backbone interact. energy: -0.018 local terms energy: -33.292222 where: bonds (distance) C4'-P energy: -5.004 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -93.675584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.675584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.678225 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -20.881 Base-Backbone interact. energy: 1.477 local terms energy: -34.984184 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -104.017132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.017132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.017132 (E_RNA) where: Base-Base interactions energy: -66.559 where: short stacking energy: -26.654 Base-Backbone interact. energy: -0.463 local terms energy: -36.995321 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -106.493148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.493148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.520617 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.745 local terms energy: -35.138055 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -103.686684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.686684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.705702 (E_RNA) where: Base-Base interactions energy: -67.683 where: short stacking energy: -30.146 Base-Backbone interact. energy: -1.390 local terms energy: -34.632933 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -7.214 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -105.162130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.162130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.167945 (E_RNA) where: Base-Base interactions energy: -72.019 where: short stacking energy: -27.970 Base-Backbone interact. energy: -1.237 local terms energy: -31.912551 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -4.453 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -6.838 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -106.294254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.294254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.309913 (E_RNA) where: Base-Base interactions energy: -66.905 where: short stacking energy: -28.474 Base-Backbone interact. energy: -0.202 local terms energy: -39.202801 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -6.793 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -95.403639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.403639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.407797 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -22.144 Base-Backbone interact. energy: -0.502 local terms energy: -32.115408 where: bonds (distance) C4'-P energy: -5.986 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -5.845 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -92.666710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.666710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.689957 (E_RNA) where: Base-Base interactions energy: -60.325 where: short stacking energy: -23.352 Base-Backbone interact. energy: -0.100 local terms energy: -32.265325 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -7.757 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -4.981 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: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -97.313946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.313946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.518856 (E_RNA) where: Base-Base interactions energy: -63.367 where: short stacking energy: -25.671 Base-Backbone interact. energy: -1.134 local terms energy: -33.017102 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -91.061250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.061250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.193519 (E_RNA) where: Base-Base interactions energy: -60.956 where: short stacking energy: -20.032 Base-Backbone interact. energy: -0.002 local terms energy: -30.236102 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -6.871 flat angles C4'-P-C4' energy: -4.731 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -102.747372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.747372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.841698 (E_RNA) where: Base-Base interactions energy: -65.557 where: short stacking energy: -27.090 Base-Backbone interact. energy: -1.184 local terms energy: -36.100416 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -5.725 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -7.424 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -111.711718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.711718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.711718 (E_RNA) where: Base-Base interactions energy: -72.003 where: short stacking energy: -29.442 Base-Backbone interact. energy: -0.742 local terms energy: -38.966694 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -100.193894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.193894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.193894 (E_RNA) where: Base-Base interactions energy: -69.720 where: short stacking energy: -30.507 Base-Backbone interact. energy: -0.002 local terms energy: -30.471775 where: bonds (distance) C4'-P energy: -5.696 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.156 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -105.523639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.523639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.545115 (E_RNA) where: Base-Base interactions energy: -72.539 where: short stacking energy: -31.011 Base-Backbone interact. energy: -0.630 local terms energy: -32.375792 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -100.547096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.547096 (E_RNA) where: Base-Base interactions energy: -67.827 where: short stacking energy: -27.487 Base-Backbone interact. energy: -0.006 local terms energy: -32.713771 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -100.545462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.545462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.683307 (E_RNA) where: Base-Base interactions energy: -65.981 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.705 local terms energy: -33.997341 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -98.878075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.878075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.025511 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -30.513 Base-Backbone interact. energy: 0.322 local terms energy: -30.096175 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -1.503 tors. eta vs tors. theta energy: -6.922 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: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -99.792115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.792115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.792115 (E_RNA) where: Base-Base interactions energy: -66.087 where: short stacking energy: -24.527 Base-Backbone interact. energy: -0.646 local terms energy: -33.059584 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.059 flat angles P-C4'-P energy: -3.961 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -97.303106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.303106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.404947 (E_RNA) where: Base-Base interactions energy: -60.633 where: short stacking energy: -24.996 Base-Backbone interact. energy: -0.124 local terms energy: -36.647914 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.903 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -87.110874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.110874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.498733 (E_RNA) where: Base-Base interactions energy: -56.119 where: short stacking energy: -24.504 Base-Backbone interact. energy: -2.014 local terms energy: -29.365776 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -3.557 flat angles P-C4'-P energy: -3.149 tors. eta vs tors. theta energy: -5.609 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -99.805064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.805064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.811779 (E_RNA) where: Base-Base interactions energy: -70.515 where: short stacking energy: -30.127 Base-Backbone interact. energy: -0.366 local terms energy: -28.931015 where: bonds (distance) C4'-P energy: -5.995 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: 0.021 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -111.359748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.359748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.359748 (E_RNA) where: Base-Base interactions energy: -73.499 where: short stacking energy: -30.378 Base-Backbone interact. energy: -1.366 local terms energy: -36.494630 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -99.810089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.810089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.852678 (E_RNA) where: Base-Base interactions energy: -67.127 where: short stacking energy: -26.983 Base-Backbone interact. energy: -0.075 local terms energy: -32.650593 where: bonds (distance) C4'-P energy: -6.466 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -7.748 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -103.832977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.832977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.832977 (E_RNA) where: Base-Base interactions energy: -67.858 where: short stacking energy: -27.291 Base-Backbone interact. energy: -0.021 local terms energy: -35.954580 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -6.644 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: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -101.118360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.118360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.118360 (E_RNA) where: Base-Base interactions energy: -72.058 where: short stacking energy: -31.185 Base-Backbone interact. energy: 0.401 local terms energy: -29.460930 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -3.048 tors. eta vs tors. theta energy: -6.367 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: 49 Temperature: 1.100000 Total energy: -102.520943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.520943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.739485 (E_RNA) where: Base-Base interactions energy: -65.016 where: short stacking energy: -31.861 Base-Backbone interact. energy: -1.183 local terms energy: -36.540652 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -7.092 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -101.647730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.647730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.707855 (E_RNA) where: Base-Base interactions energy: -71.043 where: short stacking energy: -31.417 Base-Backbone interact. energy: -1.053 local terms energy: -29.611886 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -4.752 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -2.323 tors. eta vs tors. theta energy: -9.504 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -97.792149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.792149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.398778 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -24.107 Base-Backbone interact. energy: -0.899 local terms energy: -37.263702 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -6.073 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -9.031 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -93.652252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.652252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.658526 (E_RNA) where: Base-Base interactions energy: -59.219 where: short stacking energy: -21.216 Base-Backbone interact. energy: -0.088 local terms energy: -34.351972 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -5.536 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: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -92.324139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.324139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.400892 (E_RNA) where: Base-Base interactions energy: -64.939 where: short stacking energy: -24.154 Base-Backbone interact. energy: 0.393 local terms energy: -27.854711 where: bonds (distance) C4'-P energy: -6.520 bonds (distance) P-C4' energy: -3.582 flat angles C4'-P-C4' energy: -6.783 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -59.382536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.382536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.141571 (E_RNA) where: Base-Base interactions energy: -34.140 where: short stacking energy: -15.554 Base-Backbone interact. energy: -0.165 local terms energy: -26.837174 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -4.315 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 1.759 (S_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: 50 Temperature: 0.900000 Total energy: -108.242244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.282274 (E_RNA) where: Base-Base interactions energy: -72.325 where: short stacking energy: -29.572 Base-Backbone interact. energy: -1.170 local terms energy: -34.787467 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.984 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -8.648 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -106.428995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.428995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.496479 (E_RNA) where: Base-Base interactions energy: -72.696 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.002 local terms energy: -33.798157 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -2.507 tors. eta vs tors. theta energy: -7.153 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -100.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.894929 (E_RNA) where: Base-Base interactions energy: -69.032 where: short stacking energy: -28.408 Base-Backbone interact. energy: -0.279 local terms energy: -31.583419 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -5.731 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -102.859296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.859296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.868486 (E_RNA) where: Base-Base interactions energy: -67.011 where: short stacking energy: -26.379 Base-Backbone interact. energy: -0.981 local terms energy: -34.876082 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -4.109 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -103.972809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.972809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.974993 (E_RNA) where: Base-Base interactions energy: -69.764 where: short stacking energy: -30.580 Base-Backbone interact. energy: -0.398 local terms energy: -33.812975 where: bonds (distance) C4'-P energy: -4.426 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -103.618630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.618630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.725140 (E_RNA) where: Base-Base interactions energy: -69.413 where: short stacking energy: -29.141 Base-Backbone interact. energy: -0.720 local terms energy: -33.592140 where: bonds (distance) C4'-P energy: -5.084 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -6.019 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -8.862 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -98.743199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.743199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.835537 (E_RNA) where: Base-Base interactions energy: -67.330 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.707 local terms energy: -30.799179 where: bonds (distance) C4'-P energy: -4.615 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -97.435742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.435742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.481904 (E_RNA) where: Base-Base interactions energy: -64.115 where: short stacking energy: -29.166 Base-Backbone interact. energy: -0.448 local terms energy: -32.919595 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -4.322 flat angles C4'-P-C4' energy: -5.359 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -7.989 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -99.126345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.126345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.173992 (E_RNA) where: Base-Base interactions energy: -63.307 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.422 local terms energy: -35.445541 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -5.779 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: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -95.831997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.831997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.096740 (E_RNA) where: Base-Base interactions energy: -63.744 where: short stacking energy: -24.882 Base-Backbone interact. energy: -0.204 local terms energy: -32.149249 where: bonds (distance) C4'-P energy: -5.601 bonds (distance) P-C4' energy: -4.786 flat angles C4'-P-C4' energy: -7.850 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -7.505 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -105.349369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.349369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.349665 (E_RNA) where: Base-Base interactions energy: -66.178 where: short stacking energy: -24.887 Base-Backbone interact. energy: -0.352 local terms energy: -38.819196 where: bonds (distance) C4'-P energy: -6.544 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -105.665899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.665899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.762395 (E_RNA) where: Base-Base interactions energy: -70.924 where: short stacking energy: -29.245 Base-Backbone interact. energy: -1.329 local terms energy: -33.508867 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -108.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.236403 (E_RNA) where: Base-Base interactions energy: -74.569 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.468 local terms energy: -33.199332 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -2.600 tors. eta vs tors. theta energy: -6.739 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: 51 Temperature: 1.050000 Total energy: -106.962251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.976433 (E_RNA) where: Base-Base interactions energy: -72.424 where: short stacking energy: -31.124 Base-Backbone interact. energy: -1.061 local terms energy: -33.491311 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.494 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -100.128968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.128968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.278578 (E_RNA) where: Base-Base interactions energy: -65.685 where: short stacking energy: -24.875 Base-Backbone interact. energy: -0.486 local terms energy: -34.107843 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -4.903 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: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -99.513547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.513547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.806665 (E_RNA) where: Base-Base interactions energy: -64.280 where: short stacking energy: -28.681 Base-Backbone interact. energy: -0.007 local terms energy: -35.519546 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -8.406 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -98.687298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.687298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.811247 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -30.162 Base-Backbone interact. energy: -0.055 local terms energy: -31.958656 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -8.784 flat angles C4'-P-C4' energy: -6.847 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -5.893 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -94.205355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.205355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.359850 (E_RNA) where: Base-Base interactions energy: -65.224 where: short stacking energy: -26.813 Base-Backbone interact. energy: 0.088 local terms energy: -29.224432 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -2.656 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -4.164 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -92.553697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.553697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.677996 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -20.895 Base-Backbone interact. energy: -1.531 local terms energy: -35.551831 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -7.382 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -6.975 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -85.731791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.731791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.779397 (E_RNA) where: Base-Base interactions energy: -53.391 where: short stacking energy: -16.917 Base-Backbone interact. energy: -0.313 local terms energy: -32.075920 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -109.264023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.264023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.333826 (E_RNA) where: Base-Base interactions energy: -70.417 where: short stacking energy: -28.321 Base-Backbone interact. energy: -1.753 local terms energy: -37.163970 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -103.211787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.211787 (E_RNA) where: Base-Base interactions energy: -66.563 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.006 local terms energy: -36.642986 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -99.875385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.875385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.875385 (E_RNA) where: Base-Base interactions energy: -66.015 where: short stacking energy: -29.894 Base-Backbone interact. energy: -0.001 local terms energy: -33.859663 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -4.558 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -7.355 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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -104.086635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.086635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.086635 (E_RNA) where: Base-Base interactions energy: -72.145 where: short stacking energy: -29.976 Base-Backbone interact. energy: -0.678 local terms energy: -31.263647 where: bonds (distance) C4'-P energy: -5.136 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -5.805 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: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -105.538481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.538481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.618983 (E_RNA) where: Base-Base interactions energy: -70.556 where: short stacking energy: -29.941 Base-Backbone interact. energy: -1.153 local terms energy: -33.909699 where: bonds (distance) C4'-P energy: -4.421 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -101.714604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.714604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.745394 (E_RNA) where: Base-Base interactions energy: -66.905 where: short stacking energy: -26.418 Base-Backbone interact. energy: -0.005 local terms energy: -34.835515 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -3.986 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -96.595448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.595448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.616598 (E_RNA) where: Base-Base interactions energy: -68.924 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.510 local terms energy: -27.183016 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -7.123 flat angles P-C4'-P energy: -1.070 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -92.625593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.625593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.643692 (E_RNA) where: Base-Base interactions energy: -60.223 where: short stacking energy: -24.255 Base-Backbone interact. energy: -0.712 local terms energy: -31.708584 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -89.899090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.899090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.917744 (E_RNA) where: Base-Base interactions energy: -59.229 where: short stacking energy: -24.423 Base-Backbone interact. energy: -0.003 local terms energy: -30.685994 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -4.978 flat angles C4'-P-C4' energy: -6.133 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -7.163 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -94.593365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.755039 (E_RNA) where: Base-Base interactions energy: -66.040 where: short stacking energy: -25.380 Base-Backbone interact. energy: -0.010 local terms energy: -28.705039 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -5.266 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -6.001 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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -108.089110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.089110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.128637 (E_RNA) where: Base-Base interactions energy: -70.631 where: short stacking energy: -28.196 Base-Backbone interact. energy: -0.017 local terms energy: -37.480861 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -8.634 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -105.057122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.057122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.267911 (E_RNA) where: Base-Base interactions energy: -72.748 where: short stacking energy: -28.429 Base-Backbone interact. energy: -0.256 local terms energy: -32.264300 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -1.399 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -105.105475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.105475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.112156 (E_RNA) where: Base-Base interactions energy: -70.670 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.805 local terms energy: -33.637029 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.978 flat angles P-C4'-P energy: -3.699 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -103.465569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.465569 (E_RNA) where: Base-Base interactions energy: -68.442 where: short stacking energy: -29.153 Base-Backbone interact. energy: -1.144 local terms energy: -33.879677 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.220 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -7.933 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -104.920616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.920616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.920616 (E_RNA) where: Base-Base interactions energy: -69.305 where: short stacking energy: -28.352 Base-Backbone interact. energy: -0.300 local terms energy: -35.315142 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -7.298 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -89.361682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.361682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.375445 (E_RNA) where: Base-Base interactions energy: -57.242 where: short stacking energy: -24.597 Base-Backbone interact. energy: -0.034 local terms energy: -32.099447 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.197 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -7.102 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: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -102.425445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.425445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.425445 (E_RNA) where: Base-Base interactions energy: -69.669 where: short stacking energy: -27.968 Base-Backbone interact. energy: 0.323 local terms energy: -33.079532 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -8.090 flat angles P-C4'-P energy: -1.824 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -94.675153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.675153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.850319 (E_RNA) where: Base-Base interactions energy: -64.548 where: short stacking energy: -27.474 Base-Backbone interact. energy: -0.001 local terms energy: -30.301333 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -6.874 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -96.602889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.602889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.606281 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -19.468 Base-Backbone interact. energy: -0.641 local terms energy: -34.108101 where: bonds (distance) C4'-P energy: -5.091 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -95.682215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.682215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.682215 (E_RNA) where: Base-Base interactions energy: -62.402 where: short stacking energy: -22.841 Base-Backbone interact. energy: -1.123 local terms energy: -32.157524 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -105.815036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.815036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.885990 (E_RNA) where: Base-Base interactions energy: -69.325 where: short stacking energy: -30.752 Base-Backbone interact. energy: -1.160 local terms energy: -35.400922 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.255 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -112.033477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.033477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.058370 (E_RNA) where: Base-Base interactions energy: -77.114 where: short stacking energy: -33.589 Base-Backbone interact. energy: -0.000 local terms energy: -34.943628 where: bonds (distance) C4'-P energy: -7.041 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -107.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.591661 (E_RNA) where: Base-Base interactions energy: -69.141 where: short stacking energy: -26.599 Base-Backbone interact. energy: -0.003 local terms energy: -38.447884 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -9.518 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -103.877435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.877435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.020549 (E_RNA) where: Base-Base interactions energy: -69.252 where: short stacking energy: -29.560 Base-Backbone interact. energy: 0.193 local terms energy: -34.961506 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -4.293 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -8.276 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -93.420799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.420799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.420799 (E_RNA) where: Base-Base interactions energy: -62.872 where: short stacking energy: -23.058 Base-Backbone interact. energy: -0.107 local terms energy: -30.441849 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.107 flat angles P-C4'-P energy: -5.080 tors. eta vs tors. theta energy: -2.520 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: 54 Temperature: 1.150000 Total energy: -101.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.020248 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -23.794 Base-Backbone interact. energy: 0.027 local terms energy: -34.547684 where: bonds (distance) C4'-P energy: -5.684 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -99.073756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.073756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.089858 (E_RNA) where: Base-Base interactions energy: -68.937 where: short stacking energy: -27.145 Base-Backbone interact. energy: -0.682 local terms energy: -29.470658 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -6.289 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -96.666256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.666256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.752172 (E_RNA) where: Base-Base interactions energy: -65.320 where: short stacking energy: -25.524 Base-Backbone interact. energy: -0.016 local terms energy: -31.416490 where: bonds (distance) C4'-P energy: -6.731 bonds (distance) P-C4' energy: -5.920 flat angles C4'-P-C4' energy: -7.418 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -6.116 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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -90.784627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.784627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.815976 (E_RNA) where: Base-Base interactions energy: -61.091 where: short stacking energy: -24.830 Base-Backbone interact. energy: -0.683 local terms energy: -29.041947 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.346 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -5.634 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: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.793743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.793743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.817062 (E_RNA) where: Base-Base interactions energy: -58.115 where: short stacking energy: -21.585 Base-Backbone interact. energy: -0.480 local terms energy: -31.222594 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -1.135 tors. eta vs tors. theta energy: -5.107 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: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -107.176288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.176288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.204194 (E_RNA) where: Base-Base interactions energy: -73.039 where: short stacking energy: -27.992 Base-Backbone interact. energy: -0.016 local terms energy: -34.149501 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -105.883435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.883435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.938015 (E_RNA) where: Base-Base interactions energy: -67.156 where: short stacking energy: -28.335 Base-Backbone interact. energy: -1.066 local terms energy: -37.715543 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.539 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -106.251117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.251117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.256972 (E_RNA) where: Base-Base interactions energy: -67.634 where: short stacking energy: -26.911 Base-Backbone interact. energy: -0.694 local terms energy: -37.928898 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -9.175 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -96.864025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.864025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.903517 (E_RNA) where: Base-Base interactions energy: -63.790 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.158 local terms energy: -32.955369 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -98.857402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.857402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.905267 (E_RNA) where: Base-Base interactions energy: -63.666 where: short stacking energy: -28.741 Base-Backbone interact. energy: -0.007 local terms energy: -35.232351 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -104.583635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.583635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.587088 (E_RNA) where: Base-Base interactions energy: -69.865 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.006 local terms energy: -34.716652 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -98.153353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.153353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155615 (E_RNA) where: Base-Base interactions energy: -64.688 where: short stacking energy: -23.590 Base-Backbone interact. energy: -0.495 local terms energy: -32.972785 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -6.513 flat angles C4'-P-C4' energy: -8.510 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -94.515167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.515167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.527785 (E_RNA) where: Base-Base interactions energy: -64.342 where: short stacking energy: -23.038 Base-Backbone interact. energy: -0.079 local terms energy: -30.106378 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -4.501 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -5.085 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -94.036185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.036185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.090725 (E_RNA) where: Base-Base interactions energy: -64.192 where: short stacking energy: -25.305 Base-Backbone interact. energy: 0.099 local terms energy: -29.998622 where: bonds (distance) C4'-P energy: -5.844 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -2.582 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -82.764390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.764390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.842955 (E_RNA) where: Base-Base interactions energy: -59.251 where: short stacking energy: -19.598 Base-Backbone interact. energy: -0.026 local terms energy: -23.566213 where: bonds (distance) C4'-P energy: -2.116 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -2.951 tors. eta vs tors. theta energy: -2.885 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -107.736506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.736506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.749555 (E_RNA) where: Base-Base interactions energy: -66.270 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.889 local terms energy: -40.590733 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -106.669639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.669639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.671134 (E_RNA) where: Base-Base interactions energy: -70.656 where: short stacking energy: -27.455 Base-Backbone interact. energy: -0.641 local terms energy: -35.374078 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.059 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -107.424538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.424538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.473722 (E_RNA) where: Base-Base interactions energy: -68.135 where: short stacking energy: -28.023 Base-Backbone interact. energy: -1.545 local terms energy: -37.794480 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -102.852790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.852790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.898064 (E_RNA) where: Base-Base interactions energy: -66.972 where: short stacking energy: -27.967 Base-Backbone interact. energy: -0.075 local terms energy: -35.850718 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -103.333606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.333606 (E_RNA) where: Base-Base interactions energy: -70.373 where: short stacking energy: -30.824 Base-Backbone interact. energy: -1.675 local terms energy: -31.285750 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -2.325 flat angles P-C4'-P energy: -7.200 tors. eta vs tors. theta energy: -7.172 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -102.695227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.695227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.756136 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -29.120 Base-Backbone interact. energy: -1.291 local terms energy: -34.375813 where: bonds (distance) C4'-P energy: -5.271 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -7.661 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -97.745324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.745324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.855100 (E_RNA) where: Base-Base interactions energy: -63.122 where: short stacking energy: -26.281 Base-Backbone interact. energy: -1.164 local terms energy: -33.568967 where: bonds (distance) C4'-P energy: -3.990 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -104.850773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.850773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850773 (E_RNA) where: Base-Base interactions energy: -67.403 where: short stacking energy: -26.681 Base-Backbone interact. energy: -0.000 local terms energy: -37.447658 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -94.680490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.680490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.710609 (E_RNA) where: Base-Base interactions energy: -64.490 where: short stacking energy: -25.037 Base-Backbone interact. energy: -0.003 local terms energy: -30.217073 where: bonds (distance) C4'-P energy: -3.933 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -2.530 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -95.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.756015 (E_RNA) where: Base-Base interactions energy: -60.837 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.004 local terms energy: -34.915738 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -6.199 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: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -108.573122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.573122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.618923 (E_RNA) where: Base-Base interactions energy: -70.902 where: short stacking energy: -31.927 Base-Backbone interact. energy: -0.000 local terms energy: -37.717243 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -7.011 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -8.783 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: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -106.973127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.973127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.976045 (E_RNA) where: Base-Base interactions energy: -69.522 where: short stacking energy: -26.851 Base-Backbone interact. energy: -0.960 local terms energy: -36.494226 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.186 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -109.331671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.331671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.350202 (E_RNA) where: Base-Base interactions energy: -69.897 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.121 local terms energy: -39.332336 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -100.514287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.514287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.584532 (E_RNA) where: Base-Base interactions energy: -65.824 where: short stacking energy: -26.208 Base-Backbone interact. energy: -0.448 local terms energy: -34.312173 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.557 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -103.288340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.288340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.349537 (E_RNA) where: Base-Base interactions energy: -67.178 where: short stacking energy: -27.932 Base-Backbone interact. energy: -0.051 local terms energy: -36.120690 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -6.377 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: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -102.220849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.220849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.277068 (E_RNA) where: Base-Base interactions energy: -66.456 where: short stacking energy: -29.865 Base-Backbone interact. energy: -0.405 local terms energy: -35.415927 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.861 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -102.119525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.119525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.213184 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.455 local terms energy: -35.641508 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -91.265777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.265777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.296523 (E_RNA) where: Base-Base interactions energy: -61.454 where: short stacking energy: -20.889 Base-Backbone interact. energy: 0.953 local terms energy: -30.795242 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -4.590 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -90.945856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.945856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.122636 (E_RNA) where: Base-Base interactions energy: -58.900 where: short stacking energy: -25.096 Base-Backbone interact. energy: -0.315 local terms energy: -31.907779 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -1.688 tors. eta vs tors. theta energy: -7.962 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -96.362316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.362316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.362316 (E_RNA) where: Base-Base interactions energy: -64.077 where: short stacking energy: -27.955 Base-Backbone interact. energy: -0.017 local terms energy: -32.268153 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -5.313 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -108.306719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.306719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.440600 (E_RNA) where: Base-Base interactions energy: -72.991 where: short stacking energy: -28.118 Base-Backbone interact. energy: -0.348 local terms energy: -35.101907 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -5.661 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -104.813081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.813081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.868867 (E_RNA) where: Base-Base interactions energy: -69.096 where: short stacking energy: -26.988 Base-Backbone interact. energy: -1.632 local terms energy: -34.140893 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -106.358132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.358132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.391264 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -30.725 Base-Backbone interact. energy: -0.570 local terms energy: -34.939135 where: bonds (distance) C4'-P energy: -5.944 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -6.626 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -101.728895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728895 (E_RNA) where: Base-Base interactions energy: -65.870 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.002 local terms energy: -35.856821 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -5.863 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -106.761360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.761360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.807172 (E_RNA) where: Base-Base interactions energy: -67.963 where: short stacking energy: -26.241 Base-Backbone interact. energy: -0.733 local terms energy: -38.110242 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -5.756 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -101.090858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.090858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.159812 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -28.681 Base-Backbone interact. energy: -0.238 local terms energy: -32.172905 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -2.622 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -100.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.340326 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -24.893 Base-Backbone interact. energy: -0.682 local terms energy: -36.679192 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -87.047589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.047589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.145933 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -21.911 Base-Backbone interact. energy: -0.358 local terms energy: -28.332223 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.837 flat angles P-C4'-P energy: -3.765 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -91.072295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.072295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.146962 (E_RNA) where: Base-Base interactions energy: -57.783 where: short stacking energy: -23.392 Base-Backbone interact. energy: -0.002 local terms energy: -33.362064 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -6.269 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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -85.771022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.771022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.977691 (E_RNA) where: Base-Base interactions energy: -56.794 where: short stacking energy: -24.460 Base-Backbone interact. energy: -0.305 local terms energy: -28.877812 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -3.821 flat angles P-C4'-P energy: -2.722 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -111.307210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.307210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.307210 (E_RNA) where: Base-Base interactions energy: -74.624 where: short stacking energy: -31.806 Base-Backbone interact. energy: -1.736 local terms energy: -34.946967 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -6.811 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -106.784815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.784815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784815 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.058 local terms energy: -35.012985 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -3.192 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -107.448112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.448112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.451351 (E_RNA) where: Base-Base interactions energy: -69.924 where: short stacking energy: -25.831 Base-Backbone interact. energy: -1.100 local terms energy: -36.426729 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.474 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.496114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.496114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.496114 (E_RNA) where: Base-Base interactions energy: -68.530 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.414 local terms energy: -34.551813 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -8.344 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: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -105.199443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.216584 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -27.379 Base-Backbone interact. energy: -1.008 local terms energy: -34.821760 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -5.120 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -103.466737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.466737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.491652 (E_RNA) where: Base-Base interactions energy: -71.444 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.365 local terms energy: -31.683105 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -5.860 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: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -96.377451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.377451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.682068 (E_RNA) where: Base-Base interactions energy: -60.985 where: short stacking energy: -24.937 Base-Backbone interact. energy: -0.678 local terms energy: -35.019218 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -8.413 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -95.286706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.286706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.303308 (E_RNA) where: Base-Base interactions energy: -63.608 where: short stacking energy: -17.751 Base-Backbone interact. energy: -0.113 local terms energy: -31.581904 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -5.983 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -4.090 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: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -101.752468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.752468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.795673 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.010 local terms energy: -33.623630 where: bonds (distance) C4'-P energy: -7.228 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -8.195 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -92.768149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.768149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.768149 (E_RNA) where: Base-Base interactions energy: -60.146 where: short stacking energy: -20.370 Base-Backbone interact. energy: 0.430 local terms energy: -33.051535 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -5.324 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -108.958138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.958138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.995293 (E_RNA) where: Base-Base interactions energy: -70.566 where: short stacking energy: -32.741 Base-Backbone interact. energy: -0.625 local terms energy: -37.804567 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -105.494641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.494641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.494641 (E_RNA) where: Base-Base interactions energy: -72.130 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.028 local terms energy: -33.336023 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -5.247 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -2.891 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -110.013540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.013540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.013540 (E_RNA) where: Base-Base interactions energy: -73.238 where: short stacking energy: -28.979 Base-Backbone interact. energy: -0.000 local terms energy: -36.775280 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -7.668 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -99.711589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.711589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.749994 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -27.155 Base-Backbone interact. energy: -1.380 local terms energy: -31.750555 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -6.249 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -103.555365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.555365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.653354 (E_RNA) where: Base-Base interactions energy: -69.467 where: short stacking energy: -30.017 Base-Backbone interact. energy: -0.392 local terms energy: -33.793701 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.066 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -94.766394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.845534 (E_RNA) where: Base-Base interactions energy: -62.253 where: short stacking energy: -28.059 Base-Backbone interact. energy: -0.100 local terms energy: -32.492166 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -4.349 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -5.911 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: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -96.261526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.261526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.261526 (E_RNA) where: Base-Base interactions energy: -62.437 where: short stacking energy: -25.735 Base-Backbone interact. energy: -0.002 local terms energy: -33.822689 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -4.565 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -93.943951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.943951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.016034 (E_RNA) where: Base-Base interactions energy: -63.124 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.804 local terms energy: -30.088059 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: -5.418 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: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -90.286643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.286643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.409535 (E_RNA) where: Base-Base interactions energy: -55.875 where: short stacking energy: -21.539 Base-Backbone interact. energy: -0.555 local terms energy: -33.980092 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -7.478 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -91.197824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.197824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.198831 (E_RNA) where: Base-Base interactions energy: -60.278 where: short stacking energy: -21.818 Base-Backbone interact. energy: -0.461 local terms energy: -30.460158 where: bonds (distance) C4'-P energy: -5.005 bonds (distance) P-C4' energy: -6.980 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -113.264426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.264426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.277579 (E_RNA) where: Base-Base interactions energy: -71.613 where: short stacking energy: -29.560 Base-Backbone interact. energy: -1.521 local terms energy: -40.144311 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -106.358764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.358764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.358764 (E_RNA) where: Base-Base interactions energy: -67.741 where: short stacking energy: -28.086 Base-Backbone interact. energy: -1.424 local terms energy: -37.193422 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -105.388510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407085 (E_RNA) where: Base-Base interactions energy: -69.699 where: short stacking energy: -29.015 Base-Backbone interact. energy: -1.629 local terms energy: -34.079497 where: bonds (distance) C4'-P energy: -5.199 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.408 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -106.570377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.570377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.579046 (E_RNA) where: Base-Base interactions energy: -69.036 where: short stacking energy: -27.233 Base-Backbone interact. energy: -0.001 local terms energy: -37.541655 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -103.878447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.878447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996201 (E_RNA) where: Base-Base interactions energy: -68.945 where: short stacking energy: -27.139 Base-Backbone interact. energy: -0.220 local terms energy: -34.831218 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -8.023 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -104.081034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.081034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.131735 (E_RNA) where: Base-Base interactions energy: -65.933 where: short stacking energy: -28.936 Base-Backbone interact. energy: -0.358 local terms energy: -37.841048 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -7.021 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -97.072887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.072887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108933 (E_RNA) where: Base-Base interactions energy: -64.995 where: short stacking energy: -23.548 Base-Backbone interact. energy: 0.290 local terms energy: -32.403877 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -4.373 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -91.558794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.558794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.558794 (E_RNA) where: Base-Base interactions energy: -58.285 where: short stacking energy: -17.953 Base-Backbone interact. energy: -1.089 local terms energy: -32.184727 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -97.937016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.937016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.962870 (E_RNA) where: Base-Base interactions energy: -64.020 where: short stacking energy: -25.436 Base-Backbone interact. energy: -1.968 local terms energy: -31.974184 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -4.740 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -98.827581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.827581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.858749 (E_RNA) where: Base-Base interactions energy: -65.119 where: short stacking energy: -25.515 Base-Backbone interact. energy: -0.970 local terms energy: -32.768985 where: bonds (distance) C4'-P energy: -5.924 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -110.050547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.050547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.084973 (E_RNA) where: Base-Base interactions energy: -72.744 where: short stacking energy: -30.990 Base-Backbone interact. energy: -1.057 local terms energy: -36.283877 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -8.252 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: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -109.743684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.743684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.865838 (E_RNA) where: Base-Base interactions energy: -70.353 where: short stacking energy: -28.745 Base-Backbone interact. energy: -1.715 local terms energy: -37.797775 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -107.133219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.133219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.159271 (E_RNA) where: Base-Base interactions energy: -71.464 where: short stacking energy: -30.879 Base-Backbone interact. energy: -0.753 local terms energy: -34.941889 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -3.016 tors. eta vs tors. theta energy: -8.096 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: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -105.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.710293 (E_RNA) where: Base-Base interactions energy: -71.627 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.625 local terms energy: -33.458364 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -5.314 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -99.616538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.616538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.881295 (E_RNA) where: Base-Base interactions energy: -65.347 where: short stacking energy: -23.983 Base-Backbone interact. energy: -2.055 local terms energy: -32.478951 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.197 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -6.303 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -97.274977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.274977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.559039 (E_RNA) where: Base-Base interactions energy: -64.867 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.194 local terms energy: -32.498404 where: bonds (distance) C4'-P energy: -3.998 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -5.351 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: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -101.128047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.128047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.145246 (E_RNA) where: Base-Base interactions energy: -67.171 where: short stacking energy: -26.482 Base-Backbone interact. energy: -1.218 local terms energy: -32.756514 where: bonds (distance) C4'-P energy: -5.105 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -4.423 tors. eta vs tors. theta energy: -6.824 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -99.591503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.591503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.683623 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -25.851 Base-Backbone interact. energy: -0.999 local terms energy: -30.094747 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -6.611 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -94.837264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.837264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.881958 (E_RNA) where: Base-Base interactions energy: -61.773 where: short stacking energy: -27.183 Base-Backbone interact. energy: -0.102 local terms energy: -33.006884 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -6.350 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -89.700578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.700578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.756624 (E_RNA) where: Base-Base interactions energy: -59.979 where: short stacking energy: -22.859 Base-Backbone interact. energy: -0.112 local terms energy: -29.665146 where: bonds (distance) C4'-P energy: -4.964 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -6.260 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -108.254650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.254650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.348646 (E_RNA) where: Base-Base interactions energy: -73.137 where: short stacking energy: -30.688 Base-Backbone interact. energy: -0.119 local terms energy: -35.092339 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.814 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -107.023998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.023998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.053801 (E_RNA) where: Base-Base interactions energy: -71.558 where: short stacking energy: -30.289 Base-Backbone interact. energy: -0.036 local terms energy: -35.459807 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -7.770 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -105.662786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.662786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.713048 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -30.213 Base-Backbone interact. energy: -1.306 local terms energy: -36.605923 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -103.333547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.414929 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -27.796 Base-Backbone interact. energy: -0.974 local terms energy: -34.927845 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -5.372 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -100.016811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.016811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.020201 (E_RNA) where: Base-Base interactions energy: -64.104 where: short stacking energy: -22.696 Base-Backbone interact. energy: -0.005 local terms energy: -35.911234 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -105.148611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.148611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.386743 (E_RNA) where: Base-Base interactions energy: -69.906 where: short stacking energy: -30.499 Base-Backbone interact. energy: -1.703 local terms energy: -33.777305 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -7.949 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -96.682298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.682298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.682298 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.014 local terms energy: -32.197483 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.943 flat angles P-C4'-P energy: -1.272 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -97.737801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.737801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.752749 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.013 local terms energy: -34.123639 where: bonds (distance) C4'-P energy: -3.787 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -7.239 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -89.561070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.561070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.757638 (E_RNA) where: Base-Base interactions energy: -58.696 where: short stacking energy: -23.300 Base-Backbone interact. energy: -1.703 local terms energy: -29.358760 where: bonds (distance) C4'-P energy: -7.353 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -2.908 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -92.020600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.020600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.039948 (E_RNA) where: Base-Base interactions energy: -62.839 where: short stacking energy: -24.918 Base-Backbone interact. energy: -0.218 local terms energy: -28.982409 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -1.967 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -110.002989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.002989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.002989 (E_RNA) where: Base-Base interactions energy: -69.611 where: short stacking energy: -28.858 Base-Backbone interact. energy: -0.962 local terms energy: -39.429949 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -109.506113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.506113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.506113 (E_RNA) where: Base-Base interactions energy: -70.746 where: short stacking energy: -29.568 Base-Backbone interact. energy: -0.346 local terms energy: -38.413831 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.177 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -104.073709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.073709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.073709 (E_RNA) where: Base-Base interactions energy: -69.008 where: short stacking energy: -30.566 Base-Backbone interact. energy: -1.647 local terms energy: -33.417894 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -6.772 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.650 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -102.456441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.456441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.456441 (E_RNA) where: Base-Base interactions energy: -70.671 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.833 local terms energy: -30.952652 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -6.847 flat angles P-C4'-P energy: -1.469 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -103.805479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.805479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.815769 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.081 Base-Backbone interact. energy: -0.522 local terms energy: -33.746760 where: bonds (distance) C4'-P energy: -5.741 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -7.675 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: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -102.134748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.134748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.201167 (E_RNA) where: Base-Base interactions energy: -67.083 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.680 local terms energy: -34.437760 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -6.388 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -95.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.849940 (E_RNA) where: Base-Base interactions energy: -65.142 where: short stacking energy: -27.590 Base-Backbone interact. energy: -0.002 local terms energy: -30.706634 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -5.377 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -90.074827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.081120 (E_RNA) where: Base-Base interactions energy: -58.723 where: short stacking energy: -26.266 Base-Backbone interact. energy: -1.150 local terms energy: -30.207615 where: bonds (distance) C4'-P energy: -4.239 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -7.115 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -96.846232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.846232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846232 (E_RNA) where: Base-Base interactions energy: -66.454 where: short stacking energy: -27.332 Base-Backbone interact. energy: 0.098 local terms energy: -30.490749 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.479 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -91.661808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.661808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.690034 (E_RNA) where: Base-Base interactions energy: -63.741 where: short stacking energy: -21.477 Base-Backbone interact. energy: -0.624 local terms energy: -27.325640 where: bonds (distance) C4'-P energy: -5.170 bonds (distance) P-C4' energy: -5.634 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -2.882 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -104.607027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.607027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.607027 (E_RNA) where: Base-Base interactions energy: -65.992 where: short stacking energy: -26.833 Base-Backbone interact. energy: 0.213 local terms energy: -38.828157 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -104.967199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.967199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.995410 (E_RNA) where: Base-Base interactions energy: -68.442 where: short stacking energy: -27.922 Base-Backbone interact. energy: -0.618 local terms energy: -35.934974 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.732 flat angles P-C4'-P energy: -4.285 tors. eta vs tors. theta energy: -7.567 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -103.956873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.956873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.002166 (E_RNA) where: Base-Base interactions energy: -74.027 where: short stacking energy: -24.763 Base-Backbone interact. energy: -0.066 local terms energy: -29.909494 where: bonds (distance) C4'-P energy: -6.121 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -7.827 flat angles P-C4'-P energy: -3.806 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -99.994907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.994907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.048056 (E_RNA) where: Base-Base interactions energy: -64.571 where: short stacking energy: -22.683 Base-Backbone interact. energy: -0.078 local terms energy: -35.398969 where: bonds (distance) C4'-P energy: -6.073 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.405 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -6.392 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: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -97.132916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.132916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.132916 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -26.345 Base-Backbone interact. energy: -0.007 local terms energy: -31.283266 where: bonds (distance) C4'-P energy: -4.876 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -5.946 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -100.578355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.578355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.578355 (E_RNA) where: Base-Base interactions energy: -63.260 where: short stacking energy: -23.761 Base-Backbone interact. energy: -1.235 local terms energy: -36.083927 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -100.650562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.650562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.742097 (E_RNA) where: Base-Base interactions energy: -65.378 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.775 local terms energy: -34.589199 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -6.089 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -96.773600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.773600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.796111 (E_RNA) where: Base-Base interactions energy: -63.758 where: short stacking energy: -25.419 Base-Backbone interact. energy: -0.212 local terms energy: -32.826017 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -94.244871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.244871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.451529 (E_RNA) where: Base-Base interactions energy: -62.627 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.270 local terms energy: -31.554177 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -6.110 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -92.271189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.271189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.629242 (E_RNA) where: Base-Base interactions energy: -55.912 where: short stacking energy: -19.914 Base-Backbone interact. energy: -0.057 local terms energy: -36.660211 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -107.953608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953608 (E_RNA) where: Base-Base interactions energy: -72.697 where: short stacking energy: -31.008 Base-Backbone interact. energy: -0.169 local terms energy: -35.088144 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.194 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -107.125907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.125907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.125907 (E_RNA) where: Base-Base interactions energy: -69.675 where: short stacking energy: -25.569 Base-Backbone interact. energy: -0.049 local terms energy: -37.401812 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -107.119180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.119180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.119180 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -29.941 Base-Backbone interact. energy: -1.398 local terms energy: -33.792500 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -5.564 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -105.264454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.264454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.281685 (E_RNA) where: Base-Base interactions energy: -65.558 where: short stacking energy: -27.041 Base-Backbone interact. energy: -1.921 local terms energy: -37.802457 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -101.442812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.442812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.448642 (E_RNA) where: Base-Base interactions energy: -65.875 where: short stacking energy: -27.544 Base-Backbone interact. energy: -1.714 local terms energy: -33.859186 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.339 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -6.232 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: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -102.177752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.177752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.177752 (E_RNA) where: Base-Base interactions energy: -71.539 where: short stacking energy: -31.487 Base-Backbone interact. energy: -0.020 local terms energy: -30.619160 where: bonds (distance) C4'-P energy: -6.971 bonds (distance) P-C4' energy: -4.269 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -95.743208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.743208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.743208 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.631 local terms energy: -29.611692 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -6.084 flat angles C4'-P-C4' energy: -5.421 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -89.141763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.141763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.293072 (E_RNA) where: Base-Base interactions energy: -59.738 where: short stacking energy: -23.735 Base-Backbone interact. energy: -0.178 local terms energy: -29.377302 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: 0.910 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -104.481338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.481338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.499385 (E_RNA) where: Base-Base interactions energy: -71.187 where: short stacking energy: -30.659 Base-Backbone interact. energy: -0.877 local terms energy: -32.435915 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -92.217780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.217780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.309215 (E_RNA) where: Base-Base interactions energy: -59.602 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.015 local terms energy: -32.692933 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -6.455 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -110.625717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.625717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.625717 (E_RNA) where: Base-Base interactions energy: -70.118 where: short stacking energy: -27.640 Base-Backbone interact. energy: -1.064 local terms energy: -39.443172 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -107.672707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.672707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.730087 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -27.688 Base-Backbone interact. energy: -0.066 local terms energy: -39.314712 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -106.116289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.116289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.186981 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -27.864 Base-Backbone interact. energy: -0.695 local terms energy: -35.960050 where: bonds (distance) C4'-P energy: -6.741 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -100.910491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.910491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.926470 (E_RNA) where: Base-Base interactions energy: -68.166 where: short stacking energy: -30.758 Base-Backbone interact. energy: -0.047 local terms energy: -32.713512 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -7.192 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -100.864599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.864599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.925386 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.001 local terms energy: -36.397900 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -7.270 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -98.546047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.546047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.584601 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -26.969 Base-Backbone interact. energy: -1.019 local terms energy: -28.472673 where: bonds (distance) C4'-P energy: -4.479 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -1.795 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -96.525936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.525936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.525936 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -27.181 Base-Backbone interact. energy: -0.473 local terms energy: -28.844662 where: bonds (distance) C4'-P energy: -4.703 bonds (distance) P-C4' energy: -5.954 flat angles C4'-P-C4' energy: -4.377 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -96.785471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.785471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831219 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.539 local terms energy: -33.215843 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -6.125 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -8.693 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -97.311578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.311578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.311578 (E_RNA) where: Base-Base interactions energy: -64.326 where: short stacking energy: -30.495 Base-Backbone interact. energy: -0.312 local terms energy: -32.673689 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -4.705 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -89.965785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.965785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.168182 (E_RNA) where: Base-Base interactions energy: -58.344 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.111 local terms energy: -31.713206 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -6.707 flat angles P-C4'-P energy: -3.450 tors. eta vs tors. theta energy: -6.385 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: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -108.983828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.983828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.077479 (E_RNA) where: Base-Base interactions energy: -70.652 where: short stacking energy: -27.374 Base-Backbone interact. energy: -0.001 local terms energy: -38.425243 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -107.597369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.597369 (E_RNA) where: Base-Base interactions energy: -71.749 where: short stacking energy: -29.809 Base-Backbone interact. energy: -0.004 local terms energy: -35.844840 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -106.167268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.171348 (E_RNA) where: Base-Base interactions energy: -69.448 where: short stacking energy: -27.006 Base-Backbone interact. energy: -1.528 local terms energy: -35.195539 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -102.438533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.438533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.438533 (E_RNA) where: Base-Base interactions energy: -67.443 where: short stacking energy: -26.602 Base-Backbone interact. energy: -0.004 local terms energy: -34.991923 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -6.816 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -103.185830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.185830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.258252 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -26.631 Base-Backbone interact. energy: -0.063 local terms energy: -35.658716 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -101.548493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.548493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548493 (E_RNA) where: Base-Base interactions energy: -65.026 where: short stacking energy: -27.042 Base-Backbone interact. energy: -0.320 local terms energy: -36.202209 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -91.693909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.693909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.693909 (E_RNA) where: Base-Base interactions energy: -60.749 where: short stacking energy: -22.179 Base-Backbone interact. energy: 1.245 local terms energy: -32.189258 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -5.839 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -94.219728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.219728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.262404 (E_RNA) where: Base-Base interactions energy: -64.742 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.186 local terms energy: -30.334184 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -2.464 tors. eta vs tors. theta energy: -7.104 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: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -93.220556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.220556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.230596 (E_RNA) where: Base-Base interactions energy: -63.569 where: short stacking energy: -23.606 Base-Backbone interact. energy: 0.183 local terms energy: -29.843748 where: bonds (distance) C4'-P energy: -6.623 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: -5.114 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: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -91.956003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.956003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.959095 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -24.291 Base-Backbone interact. energy: -0.427 local terms energy: -28.995011 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -5.334 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -106.883110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.883110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002164 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.473 local terms energy: -34.824561 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -106.638115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.659001 (E_RNA) where: Base-Base interactions energy: -70.651 where: short stacking energy: -24.035 Base-Backbone interact. energy: -0.284 local terms energy: -35.723901 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -105.268638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.268638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.292519 (E_RNA) where: Base-Base interactions energy: -71.898 where: short stacking energy: -29.325 Base-Backbone interact. energy: -0.049 local terms energy: -33.345813 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.911 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -6.844 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: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -106.029747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.029747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.034433 (E_RNA) where: Base-Base interactions energy: -70.128 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.471 local terms energy: -35.435416 where: bonds (distance) C4'-P energy: -4.049 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -99.643330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.643330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.752838 (E_RNA) where: Base-Base interactions energy: -65.339 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.075 local terms energy: -34.339251 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -7.229 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -99.907801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.907801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.936388 (E_RNA) where: Base-Base interactions energy: -62.228 where: short stacking energy: -22.174 Base-Backbone interact. energy: -0.302 local terms energy: -37.406098 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -103.621855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.621855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.621855 (E_RNA) where: Base-Base interactions energy: -70.961 where: short stacking energy: -27.220 Base-Backbone interact. energy: -0.078 local terms energy: -32.583064 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -5.925 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -100.238270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.238270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.398637 (E_RNA) where: Base-Base interactions energy: -66.255 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.000 local terms energy: -34.143246 where: bonds (distance) C4'-P energy: -4.765 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.783 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -93.623033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.623033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.628632 (E_RNA) where: Base-Base interactions energy: -65.460 where: short stacking energy: -27.092 Base-Backbone interact. energy: -0.085 local terms energy: -28.084250 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -2.798 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -6.580 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -94.064389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.064389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.107804 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -23.772 Base-Backbone interact. energy: -0.965 local terms energy: -31.499065 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -4.786 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -7.091 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: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -109.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.396265 (E_RNA) where: Base-Base interactions energy: -70.743 where: short stacking energy: -30.421 Base-Backbone interact. energy: -1.332 local terms energy: -37.321802 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -107.518354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.518354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.518354 (E_RNA) where: Base-Base interactions energy: -70.974 where: short stacking energy: -30.539 Base-Backbone interact. energy: -0.723 local terms energy: -35.821136 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -106.594574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.594574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.594574 (E_RNA) where: Base-Base interactions energy: -67.766 where: short stacking energy: -25.805 Base-Backbone interact. energy: -1.287 local terms energy: -37.541861 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -5.415 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: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -106.536590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.536590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586929 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -27.346 Base-Backbone interact. energy: -0.000 local terms energy: -38.630572 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -100.857161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.857161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.857161 (E_RNA) where: Base-Base interactions energy: -64.929 where: short stacking energy: -24.955 Base-Backbone interact. energy: -0.707 local terms energy: -35.221001 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.008 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -98.652791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.652791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.725958 (E_RNA) where: Base-Base interactions energy: -65.992 where: short stacking energy: -27.938 Base-Backbone interact. energy: -0.000 local terms energy: -32.734276 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -5.894 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -90.983217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.983217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.985321 (E_RNA) where: Base-Base interactions energy: -55.373 where: short stacking energy: -22.379 Base-Backbone interact. energy: -0.099 local terms energy: -35.512978 where: bonds (distance) C4'-P energy: -6.581 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -98.355396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.355396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.372845 (E_RNA) where: Base-Base interactions energy: -61.979 where: short stacking energy: -25.230 Base-Backbone interact. energy: -0.150 local terms energy: -36.243803 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -7.553 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -92.483621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.483621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.564717 (E_RNA) where: Base-Base interactions energy: -59.586 where: short stacking energy: -26.174 Base-Backbone interact. energy: -0.027 local terms energy: -32.952482 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -6.977 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -93.392870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.392870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.457740 (E_RNA) where: Base-Base interactions energy: -62.108 where: short stacking energy: -20.814 Base-Backbone interact. energy: -0.260 local terms energy: -31.089532 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -5.427 flat angles C4'-P-C4' energy: -7.646 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -111.094597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.094597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.094597 (E_RNA) where: Base-Base interactions energy: -71.531 where: short stacking energy: -29.388 Base-Backbone interact. energy: -1.324 local terms energy: -38.240371 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -109.489036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.489036 (E_RNA) where: Base-Base interactions energy: -73.312 where: short stacking energy: -28.728 Base-Backbone interact. energy: -0.708 local terms energy: -35.469209 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -105.321812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.321812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.321812 (E_RNA) where: Base-Base interactions energy: -66.221 where: short stacking energy: -26.549 Base-Backbone interact. energy: -0.212 local terms energy: -38.888966 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -101.622465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.622465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.624171 (E_RNA) where: Base-Base interactions energy: -69.032 where: short stacking energy: -28.508 Base-Backbone interact. energy: -0.264 local terms energy: -32.328498 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -103.724506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.724506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.748467 (E_RNA) where: Base-Base interactions energy: -67.749 where: short stacking energy: -28.450 Base-Backbone interact. energy: -1.977 local terms energy: -34.022674 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -96.923231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.923231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.050495 (E_RNA) where: Base-Base interactions energy: -63.531 where: short stacking energy: -26.066 Base-Backbone interact. energy: -0.814 local terms energy: -32.705902 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -4.283 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: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -101.915144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.201125 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -31.873 Base-Backbone interact. energy: -0.004 local terms energy: -37.020106 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -9.355 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: 71 Temperature: 1.250000 Total energy: -97.161459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.161459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.174246 (E_RNA) where: Base-Base interactions energy: -65.160 where: short stacking energy: -29.612 Base-Backbone interact. energy: -0.005 local terms energy: -32.008694 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.172 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -5.176 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: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -94.082232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.082232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097936 (E_RNA) where: Base-Base interactions energy: -63.462 where: short stacking energy: -19.863 Base-Backbone interact. energy: -0.015 local terms energy: -30.621279 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.606 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -93.130523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.130523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.155659 (E_RNA) where: Base-Base interactions energy: -59.297 where: short stacking energy: -31.577 Base-Backbone interact. energy: -0.001 local terms energy: -33.858221 where: bonds (distance) C4'-P energy: -5.167 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -107.847546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.847546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.855991 (E_RNA) where: Base-Base interactions energy: -72.469 where: short stacking energy: -28.750 Base-Backbone interact. energy: -0.632 local terms energy: -34.754435 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.181 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -108.448949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.452988 (E_RNA) where: Base-Base interactions energy: -69.890 where: short stacking energy: -27.754 Base-Backbone interact. energy: -0.603 local terms energy: -37.959974 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -107.821704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.821704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837865 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -29.477 Base-Backbone interact. energy: -1.313 local terms energy: -34.594692 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.135 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -107.644148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.644148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.663907 (E_RNA) where: Base-Base interactions energy: -71.168 where: short stacking energy: -29.406 Base-Backbone interact. energy: -0.326 local terms energy: -36.170077 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -5.084 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -100.670519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.670519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775160 (E_RNA) where: Base-Base interactions energy: -69.183 where: short stacking energy: -26.807 Base-Backbone interact. energy: -0.790 local terms energy: -30.802523 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -4.742 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -102.404573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.404573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.475758 (E_RNA) where: Base-Base interactions energy: -63.481 where: short stacking energy: -25.873 Base-Backbone interact. energy: -0.005 local terms energy: -38.990630 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -103.010556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.010556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.010556 (E_RNA) where: Base-Base interactions energy: -66.781 where: short stacking energy: -31.023 Base-Backbone interact. energy: -0.031 local terms energy: -36.198845 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -3.640 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -96.565214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.565214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.573341 (E_RNA) where: Base-Base interactions energy: -61.345 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.443 local terms energy: -34.785072 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -95.433735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.433735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.433735 (E_RNA) where: Base-Base interactions energy: -62.049 where: short stacking energy: -22.172 Base-Backbone interact. energy: -0.845 local terms energy: -32.539938 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -93.981694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.981694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.981694 (E_RNA) where: Base-Base interactions energy: -64.145 where: short stacking energy: -20.226 Base-Backbone interact. energy: -0.170 local terms energy: -29.666828 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.597 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -109.047582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.047582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.047582 (E_RNA) where: Base-Base interactions energy: -69.231 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.062 local terms energy: -39.754354 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -106.166371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.166371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.199683 (E_RNA) where: Base-Base interactions energy: -70.895 where: short stacking energy: -27.572 Base-Backbone interact. energy: -0.527 local terms energy: -34.777919 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -106.064356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.064356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.075807 (E_RNA) where: Base-Base interactions energy: -69.586 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.339 local terms energy: -36.150670 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.257 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -6.913 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -101.173233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.193189 (E_RNA) where: Base-Base interactions energy: -66.033 where: short stacking energy: -29.312 Base-Backbone interact. energy: 0.193 local terms energy: -35.353078 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -7.379 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -6.244 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -98.768529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.784551 (E_RNA) where: Base-Base interactions energy: -65.027 where: short stacking energy: -26.351 Base-Backbone interact. energy: -0.529 local terms energy: -33.228528 where: bonds (distance) C4'-P energy: -4.343 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -103.136975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.136975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.155594 (E_RNA) where: Base-Base interactions energy: -74.363 where: short stacking energy: -29.030 Base-Backbone interact. energy: -0.242 local terms energy: -28.550795 where: bonds (distance) C4'-P energy: -3.982 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -4.630 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -91.980850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.980850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.026420 (E_RNA) where: Base-Base interactions energy: -58.878 where: short stacking energy: -24.781 Base-Backbone interact. energy: -0.066 local terms energy: -33.082322 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -98.172568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.172568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.172568 (E_RNA) where: Base-Base interactions energy: -66.062 where: short stacking energy: -24.663 Base-Backbone interact. energy: -0.097 local terms energy: -32.013444 where: bonds (distance) C4'-P energy: -4.773 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -100.237813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.237813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.532779 (E_RNA) where: Base-Base interactions energy: -71.332 where: short stacking energy: -31.289 Base-Backbone interact. energy: -0.318 local terms energy: -28.882407 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -3.955 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -1.861 tors. eta vs tors. theta energy: -8.167 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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -85.338398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.338398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.029457 (E_RNA) where: Base-Base interactions energy: -54.768 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.045 local terms energy: -31.216011 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -2.223 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -107.683603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.683603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.686246 (E_RNA) where: Base-Base interactions energy: -71.853 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.153 local terms energy: -35.680158 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -106.673137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.673137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.674709 (E_RNA) where: Base-Base interactions energy: -69.753 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.433 local terms energy: -36.488277 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -110.508013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.508013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.526089 (E_RNA) where: Base-Base interactions energy: -71.799 where: short stacking energy: -28.575 Base-Backbone interact. energy: -2.086 local terms energy: -36.641723 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -6.102 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -106.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.458648 (E_RNA) where: Base-Base interactions energy: -72.842 where: short stacking energy: -30.123 Base-Backbone interact. energy: -0.296 local terms energy: -33.320153 where: bonds (distance) C4'-P energy: -4.649 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -5.154 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -101.342662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.342662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.408426 (E_RNA) where: Base-Base interactions energy: -68.430 where: short stacking energy: -28.030 Base-Backbone interact. energy: 0.451 local terms energy: -33.429986 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -5.424 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -101.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.689276 (E_RNA) where: Base-Base interactions energy: -70.658 where: short stacking energy: -26.376 Base-Backbone interact. energy: -0.409 local terms energy: -30.622140 where: bonds (distance) C4'-P energy: -4.695 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.431 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -97.801944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.865929 (E_RNA) where: Base-Base interactions energy: -63.238 where: short stacking energy: -24.413 Base-Backbone interact. energy: -0.082 local terms energy: -34.545550 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.400 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -8.380 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -89.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.302833 (E_RNA) where: Base-Base interactions energy: -60.343 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.042 local terms energy: -28.918247 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -3.514 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -58.033910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.033910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.362210 (E_RNA) where: Base-Base interactions energy: -27.250 where: short stacking energy: -17.839 Base-Backbone interact. energy: 0.947 local terms energy: -36.059905 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -84.664045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.664045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.706912 (E_RNA) where: Base-Base interactions energy: -60.899 where: short stacking energy: -22.118 Base-Backbone interact. energy: -0.052 local terms energy: -23.755784 where: bonds (distance) C4'-P energy: -5.456 bonds (distance) P-C4' energy: -5.438 flat angles C4'-P-C4' energy: -2.664 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -6.665 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: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -107.841941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.876133 (E_RNA) where: Base-Base interactions energy: -70.133 where: short stacking energy: -31.101 Base-Backbone interact. energy: -0.417 local terms energy: -37.325579 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -6.350 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -8.728 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -111.343658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.343658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.421654 (E_RNA) where: Base-Base interactions energy: -73.028 where: short stacking energy: -31.258 Base-Backbone interact. energy: -0.895 local terms energy: -37.498547 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.311 flat angles C4'-P-C4' energy: -7.053 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -8.472 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -101.938763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.938763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.938763 (E_RNA) where: Base-Base interactions energy: -68.204 where: short stacking energy: -27.246 Base-Backbone interact. energy: -0.487 local terms energy: -33.247353 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -6.734 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -101.380664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.380664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.436349 (E_RNA) where: Base-Base interactions energy: -69.344 where: short stacking energy: -27.629 Base-Backbone interact. energy: -0.877 local terms energy: -31.215060 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -5.013 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -99.141148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.141148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.187242 (E_RNA) where: Base-Base interactions energy: -65.307 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.076 local terms energy: -33.803916 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -6.328 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -95.443528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.443528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.460325 (E_RNA) where: Base-Base interactions energy: -62.911 where: short stacking energy: -24.659 Base-Backbone interact. energy: -0.003 local terms energy: -32.546380 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -8.521 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -4.347 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -94.898051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.898051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.898051 (E_RNA) where: Base-Base interactions energy: -62.594 where: short stacking energy: -20.825 Base-Backbone interact. energy: -0.135 local terms energy: -32.169486 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -94.057457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.057457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.139704 (E_RNA) where: Base-Base interactions energy: -58.971 where: short stacking energy: -20.542 Base-Backbone interact. energy: -0.120 local terms energy: -35.049376 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -4.905 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -90.471382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.471382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.617778 (E_RNA) where: Base-Base interactions energy: -60.807 where: short stacking energy: -21.994 Base-Backbone interact. energy: -0.251 local terms energy: -29.560178 where: bonds (distance) C4'-P energy: -2.952 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.768 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -3.743 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: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -88.286666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.286666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.435515 (E_RNA) where: Base-Base interactions energy: -62.583 where: short stacking energy: -24.151 Base-Backbone interact. energy: -0.008 local terms energy: -25.844220 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -4.209 flat angles P-C4'-P energy: -1.020 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -111.371585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.371585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.400230 (E_RNA) where: Base-Base interactions energy: -72.589 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.001 local terms energy: -38.811038 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -9.635 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: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -109.408887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.408887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.453986 (E_RNA) where: Base-Base interactions energy: -74.494 where: short stacking energy: -33.256 Base-Backbone interact. energy: -0.878 local terms energy: -34.082370 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -101.949767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.949767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.021809 (E_RNA) where: Base-Base interactions energy: -68.528 where: short stacking energy: -24.663 Base-Backbone interact. energy: -0.377 local terms energy: -33.117073 where: bonds (distance) C4'-P energy: -6.671 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.870 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -101.724183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.724183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.914091 (E_RNA) where: Base-Base interactions energy: -69.419 where: short stacking energy: -32.195 Base-Backbone interact. energy: -0.511 local terms energy: -31.984280 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -6.511 flat angles C4'-P-C4' energy: -3.573 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -9.283 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -101.940021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.940021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.984641 (E_RNA) where: Base-Base interactions energy: -69.085 where: short stacking energy: -29.134 Base-Backbone interact. energy: -0.199 local terms energy: -32.700895 where: bonds (distance) C4'-P energy: -4.512 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.510 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -96.883457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.883457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.906874 (E_RNA) where: Base-Base interactions energy: -63.031 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.792 local terms energy: -33.083348 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -5.322 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: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -92.143469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.143469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.530413 (E_RNA) where: Base-Base interactions energy: -62.841 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.260 local terms energy: -29.429280 where: bonds (distance) C4'-P energy: -3.183 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -3.691 tors. eta vs tors. theta energy: -6.966 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -89.959283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.959283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.973875 (E_RNA) where: Base-Base interactions energy: -62.909 where: short stacking energy: -22.078 Base-Backbone interact. energy: -0.721 local terms energy: -26.344120 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -6.581 flat angles C4'-P-C4' energy: -5.778 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -3.976 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: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -92.937772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.937772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.013046 (E_RNA) where: Base-Base interactions energy: -62.657 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.004 local terms energy: -30.351860 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -5.825 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -88.032264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.032264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.360196 (E_RNA) where: Base-Base interactions energy: -61.431 where: short stacking energy: -23.078 Base-Backbone interact. energy: -0.054 local terms energy: -26.875456 where: bonds (distance) C4'-P energy: -5.584 bonds (distance) P-C4' energy: -3.937 flat angles C4'-P-C4' energy: -5.541 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -5.075 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -109.465708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.465708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.465708 (E_RNA) where: Base-Base interactions energy: -73.251 where: short stacking energy: -26.486 Base-Backbone interact. energy: -0.001 local terms energy: -36.213879 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -107.578818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.578818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578818 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -26.931 Base-Backbone interact. energy: -0.158 local terms energy: -38.637128 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -99.693133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.693133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.693133 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.705 local terms energy: -36.939385 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -100.338103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.338103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641535 (E_RNA) where: Base-Base interactions energy: -64.431 where: short stacking energy: -27.431 Base-Backbone interact. energy: -0.034 local terms energy: -36.176832 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -9.383 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: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -102.410204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.410204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.410204 (E_RNA) where: Base-Base interactions energy: -70.870 where: short stacking energy: -28.248 Base-Backbone interact. energy: -0.406 local terms energy: -31.134290 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -6.696 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -6.076 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: 77 Temperature: 1.150000 Total energy: -101.739230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.776323 (E_RNA) where: Base-Base interactions energy: -66.516 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.159 local terms energy: -35.101014 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -7.112 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -98.771081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.771081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.930816 (E_RNA) where: Base-Base interactions energy: -68.503 where: short stacking energy: -26.951 Base-Backbone interact. energy: -1.863 local terms energy: -28.565195 where: bonds (distance) C4'-P energy: -2.898 bonds (distance) P-C4' energy: -4.204 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -94.530906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.530906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.540241 (E_RNA) where: Base-Base interactions energy: -63.098 where: short stacking energy: -24.970 Base-Backbone interact. energy: -1.276 local terms energy: -30.166511 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.468 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -91.689234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.689234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.692061 (E_RNA) where: Base-Base interactions energy: -60.133 where: short stacking energy: -27.052 Base-Backbone interact. energy: -0.347 local terms energy: -31.212357 where: bonds (distance) C4'-P energy: -5.303 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -94.759517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.759517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.803455 (E_RNA) where: Base-Base interactions energy: -59.737 where: short stacking energy: -22.287 Base-Backbone interact. energy: -0.283 local terms energy: -34.783716 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -5.714 tors. eta vs tors. theta energy: -7.754 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: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -104.709556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.709556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.758715 (E_RNA) where: Base-Base interactions energy: -69.010 where: short stacking energy: -28.216 Base-Backbone interact. energy: -1.161 local terms energy: -34.588186 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -4.779 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -109.423538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.423538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.529327 (E_RNA) where: Base-Base interactions energy: -72.706 where: short stacking energy: -30.102 Base-Backbone interact. energy: -0.245 local terms energy: -36.578015 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -102.932379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.932379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.939596 (E_RNA) where: Base-Base interactions energy: -67.882 where: short stacking energy: -27.352 Base-Backbone interact. energy: -0.715 local terms energy: -34.343404 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.291 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -102.596982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.596982 (E_RNA) where: Base-Base interactions energy: -63.141 where: short stacking energy: -23.541 Base-Backbone interact. energy: -0.014 local terms energy: -39.441592 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -6.764 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: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -103.098577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.098577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.098577 (E_RNA) where: Base-Base interactions energy: -65.292 where: short stacking energy: -25.403 Base-Backbone interact. energy: -0.122 local terms energy: -37.684148 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -8.497 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -103.164136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.164136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.240612 (E_RNA) where: Base-Base interactions energy: -71.692 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.012 local terms energy: -31.536811 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -6.730 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -99.313730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.313730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.313730 (E_RNA) where: Base-Base interactions energy: -63.026 where: short stacking energy: -23.533 Base-Backbone interact. energy: -1.616 local terms energy: -34.672081 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -4.621 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -95.315900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.315900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.319880 (E_RNA) where: Base-Base interactions energy: -63.317 where: short stacking energy: -26.622 Base-Backbone interact. energy: -0.000 local terms energy: -32.003085 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -2.714 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -96.407656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.407656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.452920 (E_RNA) where: Base-Base interactions energy: -66.164 where: short stacking energy: -28.996 Base-Backbone interact. energy: -0.001 local terms energy: -30.288017 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -3.273 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -93.210437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.210437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.210437 (E_RNA) where: Base-Base interactions energy: -63.291 where: short stacking energy: -23.022 Base-Backbone interact. energy: 1.425 local terms energy: -31.344273 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.625 flat angles P-C4'-P energy: -3.010 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -110.268446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.268446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.268446 (E_RNA) where: Base-Base interactions energy: -72.642 where: short stacking energy: -31.104 Base-Backbone interact. energy: -0.912 local terms energy: -36.714220 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -108.514229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.514229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.514229 (E_RNA) where: Base-Base interactions energy: -70.760 where: short stacking energy: -29.433 Base-Backbone interact. energy: -1.043 local terms energy: -36.711001 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -105.720947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.720947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.756036 (E_RNA) where: Base-Base interactions energy: -70.701 where: short stacking energy: -26.855 Base-Backbone interact. energy: -0.004 local terms energy: -35.050680 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -6.010 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -110.225997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.225997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.225997 (E_RNA) where: Base-Base interactions energy: -74.236 where: short stacking energy: -29.247 Base-Backbone interact. energy: -1.392 local terms energy: -34.597772 where: bonds (distance) C4'-P energy: -5.932 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.173 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -103.419142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.419142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419142 (E_RNA) where: Base-Base interactions energy: -65.815 where: short stacking energy: -23.865 Base-Backbone interact. energy: -0.024 local terms energy: -37.580304 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -102.140198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.140198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.161999 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -31.628 Base-Backbone interact. energy: -0.042 local terms energy: -34.642487 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -5.545 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -6.956 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -97.676121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.676121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741732 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -24.682 Base-Backbone interact. energy: -0.989 local terms energy: -33.171611 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.370 flat angles P-C4'-P energy: -3.814 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -99.731289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.731289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.731289 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -26.037 Base-Backbone interact. energy: -0.644 local terms energy: -29.203608 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -6.097 flat angles C4'-P-C4' energy: -5.522 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -89.657720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.657720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.848174 (E_RNA) where: Base-Base interactions energy: -60.140 where: short stacking energy: -23.563 Base-Backbone interact. energy: -0.014 local terms energy: -29.694415 where: bonds (distance) C4'-P energy: -1.705 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: -7.291 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: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -92.393068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.393068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.395350 (E_RNA) where: Base-Base interactions energy: -60.790 where: short stacking energy: -27.379 Base-Backbone interact. energy: -1.249 local terms energy: -30.356054 where: bonds (distance) C4'-P energy: -4.753 bonds (distance) P-C4' energy: -8.004 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -4.245 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -112.175934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.175934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.248200 (E_RNA) where: Base-Base interactions energy: -72.607 where: short stacking energy: -30.732 Base-Backbone interact. energy: -1.848 local terms energy: -37.792743 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.583 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -108.238314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.238314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.238314 (E_RNA) where: Base-Base interactions energy: -73.737 where: short stacking energy: -31.160 Base-Backbone interact. energy: -0.329 local terms energy: -34.172029 where: bonds (distance) C4'-P energy: -5.270 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -4.918 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -98.927360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.927360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.952024 (E_RNA) where: Base-Base interactions energy: -67.005 where: short stacking energy: -25.048 Base-Backbone interact. energy: -0.924 local terms energy: -31.022787 where: bonds (distance) C4'-P energy: -3.271 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -98.410169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.410169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.446635 (E_RNA) where: Base-Base interactions energy: -67.030 where: short stacking energy: -29.563 Base-Backbone interact. energy: -0.001 local terms energy: -31.414822 where: bonds (distance) C4'-P energy: -7.637 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -102.917919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.917919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.987907 (E_RNA) where: Base-Base interactions energy: -68.349 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.055 local terms energy: -34.583930 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -92.031217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.031217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.092195 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -28.360 Base-Backbone interact. energy: -0.608 local terms energy: -26.061549 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -4.238 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -4.880 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -99.734436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.734436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.221291 (E_RNA) where: Base-Base interactions energy: -62.731 where: short stacking energy: -28.545 Base-Backbone interact. energy: -0.143 local terms energy: -37.346949 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -9.542 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: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -98.081561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.081561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.133511 (E_RNA) where: Base-Base interactions energy: -60.783 where: short stacking energy: -25.118 Base-Backbone interact. energy: -1.154 local terms energy: -36.196841 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -6.168 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -91.270459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.270459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.286218 (E_RNA) where: Base-Base interactions energy: -59.596 where: short stacking energy: -24.983 Base-Backbone interact. energy: 0.201 local terms energy: -31.891064 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -4.381 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -93.796463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.796463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.983025 (E_RNA) where: Base-Base interactions energy: -64.272 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.034 local terms energy: -29.676814 where: bonds (distance) C4'-P energy: -4.952 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -5.909 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -107.194376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.194376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.208957 (E_RNA) where: Base-Base interactions energy: -73.585 where: short stacking energy: -33.552 Base-Backbone interact. energy: -0.588 local terms energy: -33.035534 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -5.215 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -7.882 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -105.545052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.545052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.547215 (E_RNA) where: Base-Base interactions energy: -73.199 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.040 local terms energy: -32.308584 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -2.988 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -102.088868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.088868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.111151 (E_RNA) where: Base-Base interactions energy: -67.944 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.045 local terms energy: -34.122088 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: -8.252 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -107.466569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.466569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.487605 (E_RNA) where: Base-Base interactions energy: -70.875 where: short stacking energy: -29.429 Base-Backbone interact. energy: 0.576 local terms energy: -37.188777 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -105.820294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.820294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.965650 (E_RNA) where: Base-Base interactions energy: -73.169 where: short stacking energy: -28.587 Base-Backbone interact. energy: -0.347 local terms energy: -32.450066 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.860 flat angles P-C4'-P energy: -2.974 tors. eta vs tors. theta energy: -7.489 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -97.695780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.695780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.782213 (E_RNA) where: Base-Base interactions energy: -66.068 where: short stacking energy: -27.133 Base-Backbone interact. energy: -0.003 local terms energy: -31.710894 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -1.878 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -102.703582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.703582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.762917 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -27.569 Base-Backbone interact. energy: -0.007 local terms energy: -34.939622 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -1.730 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -96.115566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.115566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.116569 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.216 local terms energy: -27.361417 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -6.163 flat angles C4'-P-C4' energy: -7.161 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -92.777263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.777263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.819940 (E_RNA) where: Base-Base interactions energy: -60.015 where: short stacking energy: -21.266 Base-Backbone interact. energy: -0.842 local terms energy: -31.962709 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -4.385 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -8.348 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: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -84.987481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.987481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.070123 (E_RNA) where: Base-Base interactions energy: -56.445 where: short stacking energy: -20.526 Base-Backbone interact. energy: -0.137 local terms energy: -28.487459 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -5.992 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -2.406 tors. eta vs tors. theta energy: -2.635 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: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -107.153570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.215043 (E_RNA) where: Base-Base interactions energy: -72.755 where: short stacking energy: -28.201 Base-Backbone interact. energy: -0.050 local terms energy: -34.409767 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -103.057651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.057651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.057651 (E_RNA) where: Base-Base interactions energy: -71.071 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.175 local terms energy: -31.811730 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -105.401839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.401839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.427785 (E_RNA) where: Base-Base interactions energy: -72.962 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.298 local terms energy: -32.168340 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -5.479 flat angles C4'-P-C4' energy: -5.587 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -6.737 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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -104.190163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.203875 (E_RNA) where: Base-Base interactions energy: -72.996 where: short stacking energy: -30.680 Base-Backbone interact. energy: -0.345 local terms energy: -30.862393 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.588 flat angles P-C4'-P energy: -0.406 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -106.380964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.380964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.490277 (E_RNA) where: Base-Base interactions energy: -72.657 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.000 local terms energy: -33.832820 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -8.591 flat angles P-C4'-P energy: -3.275 tors. eta vs tors. theta energy: -7.097 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -97.293965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.293965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.324666 (E_RNA) where: Base-Base interactions energy: -64.618 where: short stacking energy: -24.960 Base-Backbone interact. energy: -1.238 local terms energy: -31.468273 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.400 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -4.298 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -102.681824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.681824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.728887 (E_RNA) where: Base-Base interactions energy: -69.149 where: short stacking energy: -28.898 Base-Backbone interact. energy: -0.549 local terms energy: -33.031165 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -98.414928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.414928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.506845 (E_RNA) where: Base-Base interactions energy: -63.989 where: short stacking energy: -24.034 Base-Backbone interact. energy: 0.175 local terms energy: -34.693029 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.267 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -4.996 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: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -94.360415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.360415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.416275 (E_RNA) where: Base-Base interactions energy: -58.002 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.034 local terms energy: -36.379817 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -85.238256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.238256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.383890 (E_RNA) where: Base-Base interactions energy: -55.577 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.001 local terms energy: -29.805812 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -3.228 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -101.123840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.123840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.123840 (E_RNA) where: Base-Base interactions energy: -69.304 where: short stacking energy: -26.833 Base-Backbone interact. energy: -0.014 local terms energy: -31.805626 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -109.201334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.201334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.224074 (E_RNA) where: Base-Base interactions energy: -72.795 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.303 local terms energy: -36.126191 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -7.905 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -107.297441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.297441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.335173 (E_RNA) where: Base-Base interactions energy: -71.002 where: short stacking energy: -28.918 Base-Backbone interact. energy: -0.725 local terms energy: -35.607469 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.340 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -100.088642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.088642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.146298 (E_RNA) where: Base-Base interactions energy: -69.368 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.005 local terms energy: -30.772914 where: bonds (distance) C4'-P energy: -3.374 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.284 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -98.921958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.921958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.928144 (E_RNA) where: Base-Base interactions energy: -66.131 where: short stacking energy: -28.675 Base-Backbone interact. energy: -0.036 local terms energy: -32.761039 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.251 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -5.498 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -96.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.977141 (E_RNA) where: Base-Base interactions energy: -65.686 where: short stacking energy: -23.355 Base-Backbone interact. energy: -0.786 local terms energy: -30.505667 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -96.891313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.891313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.891313 (E_RNA) where: Base-Base interactions energy: -66.363 where: short stacking energy: -25.145 Base-Backbone interact. energy: -0.007 local terms energy: -30.521365 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -5.855 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -91.107967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.107967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.251328 (E_RNA) where: Base-Base interactions energy: -62.089 where: short stacking energy: -23.500 Base-Backbone interact. energy: -0.000 local terms energy: -29.161775 where: bonds (distance) C4'-P energy: -5.173 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.115 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -88.435143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.435143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.435143 (E_RNA) where: Base-Base interactions energy: -59.851 where: short stacking energy: -21.799 Base-Backbone interact. energy: -0.836 local terms energy: -27.747751 where: bonds (distance) C4'-P energy: -4.322 bonds (distance) P-C4' energy: -7.084 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -92.023099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.023099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.023099 (E_RNA) where: Base-Base interactions energy: -64.237 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.092 local terms energy: -27.693683 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -6.358 flat angles C4'-P-C4' energy: -3.318 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -109.165953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.165953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.176822 (E_RNA) where: Base-Base interactions energy: -74.050 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.473 local terms energy: -34.653662 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -5.530 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -7.935 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: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -104.679350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.679350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.679350 (E_RNA) where: Base-Base interactions energy: -67.204 where: short stacking energy: -22.853 Base-Backbone interact. energy: -0.158 local terms energy: -37.317705 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.552 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -103.699037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.699037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.708299 (E_RNA) where: Base-Base interactions energy: -65.836 where: short stacking energy: -25.735 Base-Backbone interact. energy: -1.777 local terms energy: -36.095576 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -5.786 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -106.398281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.398281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.480007 (E_RNA) where: Base-Base interactions energy: -71.977 where: short stacking energy: -29.505 Base-Backbone interact. energy: -0.156 local terms energy: -34.346560 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -4.512 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -102.066988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.066988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.066988 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -26.605 Base-Backbone interact. energy: -1.641 local terms energy: -33.403554 where: bonds (distance) C4'-P energy: -4.948 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -4.453 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -102.504119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.504119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.539489 (E_RNA) where: Base-Base interactions energy: -66.075 where: short stacking energy: -27.135 Base-Backbone interact. energy: -0.024 local terms energy: -36.440287 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -2.200 tors. eta vs tors. theta energy: -9.473 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: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -93.574687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.574687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.651092 (E_RNA) where: Base-Base interactions energy: -64.090 where: short stacking energy: -27.883 Base-Backbone interact. energy: -0.011 local terms energy: -29.550102 where: bonds (distance) C4'-P energy: -5.161 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -94.574406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.574406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.575130 (E_RNA) where: Base-Base interactions energy: -60.738 where: short stacking energy: -21.365 Base-Backbone interact. energy: -0.674 local terms energy: -33.162742 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -96.340791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.340791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.510433 (E_RNA) where: Base-Base interactions energy: -64.116 where: short stacking energy: -24.409 Base-Backbone interact. energy: -0.001 local terms energy: -32.392769 where: bonds (distance) C4'-P energy: -6.135 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -5.202 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -6.094 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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -78.111818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.111818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.837084 (E_RNA) where: Base-Base interactions energy: -54.250 where: short stacking energy: -22.448 Base-Backbone interact. energy: -0.585 local terms energy: -24.002200 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -4.684 flat angles P-C4'-P energy: -3.662 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -110.387005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.387005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.387005 (E_RNA) where: Base-Base interactions energy: -71.071 where: short stacking energy: -30.561 Base-Backbone interact. energy: -0.480 local terms energy: -38.835950 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -101.546141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.546141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.670032 (E_RNA) where: Base-Base interactions energy: -67.695 where: short stacking energy: -26.007 Base-Backbone interact. energy: -0.012 local terms energy: -33.963407 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -5.759 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: 85 Temperature: 1.000000 Total energy: -105.321585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.321585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.353909 (E_RNA) where: Base-Base interactions energy: -71.214 where: short stacking energy: -29.027 Base-Backbone interact. energy: -0.578 local terms energy: -33.561481 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.196 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -100.592590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.592590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.608302 (E_RNA) where: Base-Base interactions energy: -69.504 where: short stacking energy: -28.376 Base-Backbone interact. energy: -0.093 local terms energy: -31.011399 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -5.566 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -7.721 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -101.071753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.071753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101910 (E_RNA) where: Base-Base interactions energy: -68.123 where: short stacking energy: -25.728 Base-Backbone interact. energy: -0.074 local terms energy: -32.905345 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.582 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -104.600844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.600844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.614324 (E_RNA) where: Base-Base interactions energy: -67.303 where: short stacking energy: -29.236 Base-Backbone interact. energy: -0.000 local terms energy: -37.311303 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -10.543 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -103.570471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.570471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.570471 (E_RNA) where: Base-Base interactions energy: -69.802 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.015 local terms energy: -33.753817 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -93.909709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.909709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.956847 (E_RNA) where: Base-Base interactions energy: -63.814 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.006 local terms energy: -30.137016 where: bonds (distance) C4'-P energy: -6.059 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -96.447029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.447029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.504247 (E_RNA) where: Base-Base interactions energy: -62.083 where: short stacking energy: -21.047 Base-Backbone interact. energy: -0.101 local terms energy: -34.319658 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -61.222431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.222431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -64.288494 (E_RNA) where: Base-Base interactions energy: -34.032 where: short stacking energy: -19.893 Base-Backbone interact. energy: -0.008 local terms energy: -30.248132 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.224 flat angles C4'-P-C4' energy: -6.411 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -108.260202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.260202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260202 (E_RNA) where: Base-Base interactions energy: -69.425 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.001 local terms energy: -38.833921 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -106.687140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.687140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.687140 (E_RNA) where: Base-Base interactions energy: -72.608 where: short stacking energy: -28.974 Base-Backbone interact. energy: -0.001 local terms energy: -34.078106 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -6.824 flat angles C4'-P-C4' energy: -8.010 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -103.481014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.481014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.481014 (E_RNA) where: Base-Base interactions energy: -69.462 where: short stacking energy: -28.865 Base-Backbone interact. energy: -0.814 local terms energy: -33.205142 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -8.093 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: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -103.245203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.256074 (E_RNA) where: Base-Base interactions energy: -71.821 where: short stacking energy: -29.699 Base-Backbone interact. energy: -0.003 local terms energy: -31.432259 where: bonds (distance) C4'-P energy: -5.331 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -7.619 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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -104.929791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.929791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929791 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -25.095 Base-Backbone interact. energy: -0.291 local terms energy: -38.695926 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -97.428627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.428627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.428627 (E_RNA) where: Base-Base interactions energy: -67.008 where: short stacking energy: -25.066 Base-Backbone interact. energy: -1.607 local terms energy: -28.813535 where: bonds (distance) C4'-P energy: -3.717 bonds (distance) P-C4' energy: -2.089 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -90.136609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.136609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.192520 (E_RNA) where: Base-Base interactions energy: -61.564 where: short stacking energy: -21.376 Base-Backbone interact. energy: -1.319 local terms energy: -27.308922 where: bonds (distance) C4'-P energy: -5.865 bonds (distance) P-C4' energy: -4.147 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -91.555418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.555418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.802634 (E_RNA) where: Base-Base interactions energy: -57.081 where: short stacking energy: -18.521 Base-Backbone interact. energy: -0.138 local terms energy: -34.583770 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -95.263600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.263600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.263600 (E_RNA) where: Base-Base interactions energy: -64.412 where: short stacking energy: -27.390 Base-Backbone interact. energy: 0.377 local terms energy: -31.229476 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -4.326 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -55.220478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.220478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.370251 (E_RNA) where: Base-Base interactions energy: -28.947 where: short stacking energy: -16.241 Base-Backbone interact. energy: -0.011 local terms energy: -27.412240 where: bonds (distance) C4'-P energy: -4.280 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -106.350049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.350049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.350049 (E_RNA) where: Base-Base interactions energy: -67.268 where: short stacking energy: -24.270 Base-Backbone interact. energy: -0.754 local terms energy: -38.327762 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -107.892335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.892335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.913925 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.003 local terms energy: -36.512703 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -106.801830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.801830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.801830 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -30.354 Base-Backbone interact. energy: -0.853 local terms energy: -33.948212 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -3.970 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -103.658223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.660474 (E_RNA) where: Base-Base interactions energy: -68.544 where: short stacking energy: -26.823 Base-Backbone interact. energy: -0.770 local terms energy: -34.346308 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -6.857 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -102.273126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.273126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.368748 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -26.262 Base-Backbone interact. energy: -0.999 local terms energy: -34.913014 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -6.719 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -7.688 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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -100.844051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.844051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.946593 (E_RNA) where: Base-Base interactions energy: -66.262 where: short stacking energy: -26.645 Base-Backbone interact. energy: -0.099 local terms energy: -34.585651 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -3.048 tors. eta vs tors. theta energy: -7.298 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -95.471921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.471921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.854686 (E_RNA) where: Base-Base interactions energy: -65.518 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.917 local terms energy: -29.419843 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -4.482 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: -8.039 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -90.852135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.852135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.924713 (E_RNA) where: Base-Base interactions energy: -59.769 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.001 local terms energy: -31.153869 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -93.588290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.588290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.588290 (E_RNA) where: Base-Base interactions energy: -63.806 where: short stacking energy: -24.626 Base-Backbone interact. energy: -0.001 local terms energy: -29.780757 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -5.120 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -55.195509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.195509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.143224 (E_RNA) where: Base-Base interactions energy: -31.843 where: short stacking energy: -14.879 Base-Backbone interact. energy: -0.112 local terms energy: -25.187636 where: bonds (distance) C4'-P energy: -4.053 bonds (distance) P-C4' energy: -5.038 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -110.100259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.100259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.100259 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -29.457 Base-Backbone interact. energy: -1.191 local terms energy: -37.195853 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.842 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -7.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -108.464524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.464524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.492274 (E_RNA) where: Base-Base interactions energy: -69.075 where: short stacking energy: -26.915 Base-Backbone interact. energy: -0.718 local terms energy: -38.698903 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.228 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -108.131604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.131604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.206174 (E_RNA) where: Base-Base interactions energy: -69.784 where: short stacking energy: -29.835 Base-Backbone interact. energy: -1.192 local terms energy: -37.230171 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -102.174464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.174464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.174464 (E_RNA) where: Base-Base interactions energy: -70.106 where: short stacking energy: -23.601 Base-Backbone interact. energy: -0.082 local terms energy: -31.986687 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -4.047 tors. eta vs tors. theta energy: -5.948 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: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -105.786999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.786999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.786999 (E_RNA) where: Base-Base interactions energy: -72.641 where: short stacking energy: -29.449 Base-Backbone interact. energy: -0.337 local terms energy: -32.808926 where: bonds (distance) C4'-P energy: -6.026 bonds (distance) P-C4' energy: -6.825 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -5.803 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -103.049683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.049683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.080378 (E_RNA) where: Base-Base interactions energy: -67.172 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.043 local terms energy: -35.865494 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -97.001577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.001577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.025055 (E_RNA) where: Base-Base interactions energy: -62.941 where: short stacking energy: -25.188 Base-Backbone interact. energy: -0.209 local terms energy: -33.874796 where: bonds (distance) C4'-P energy: -5.622 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -8.527 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: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -96.245388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.245388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.245388 (E_RNA) where: Base-Base interactions energy: -68.509 where: short stacking energy: -29.014 Base-Backbone interact. energy: -0.041 local terms energy: -27.695119 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -5.572 flat angles C4'-P-C4' energy: -5.028 flat angles P-C4'-P energy: -3.416 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -66.194594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.194594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.691788 (E_RNA) where: Base-Base interactions energy: -44.089 where: short stacking energy: -19.826 Base-Backbone interact. energy: -0.104 local terms energy: -22.499380 where: bonds (distance) C4'-P energy: -4.309 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.276 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: 1.145 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -93.805207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.805207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.993071 (E_RNA) where: Base-Base interactions energy: -65.368 where: short stacking energy: -25.530 Base-Backbone interact. energy: -0.315 local terms energy: -28.310360 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -3.256 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -2.259 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -110.595825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.595825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.693178 (E_RNA) where: Base-Base interactions energy: -73.440 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.456 local terms energy: -36.797231 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -107.619139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.619139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.630147 (E_RNA) where: Base-Base interactions energy: -72.670 where: short stacking energy: -32.332 Base-Backbone interact. energy: -0.990 local terms energy: -33.970704 where: bonds (distance) C4'-P energy: -4.524 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -3.642 tors. eta vs tors. theta energy: -9.190 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -103.453254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.453254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.453254 (E_RNA) where: Base-Base interactions energy: -68.953 where: short stacking energy: -25.700 Base-Backbone interact. energy: 1.331 local terms energy: -35.831735 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.202 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -6.448 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -101.912344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.912344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.912344 (E_RNA) where: Base-Base interactions energy: -63.008 where: short stacking energy: -20.830 Base-Backbone interact. energy: -1.169 local terms energy: -37.735811 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -5.881 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -98.460733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.460733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.544521 (E_RNA) where: Base-Base interactions energy: -63.816 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.002 local terms energy: -34.727008 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -105.320063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.320063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.341486 (E_RNA) where: Base-Base interactions energy: -68.985 where: short stacking energy: -29.633 Base-Backbone interact. energy: -0.326 local terms energy: -36.029986 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.424 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -7.899 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -96.061571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.061571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.080042 (E_RNA) where: Base-Base interactions energy: -67.646 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.279 local terms energy: -28.154929 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -3.318 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -100.044854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.044854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.208344 (E_RNA) where: Base-Base interactions energy: -67.042 where: short stacking energy: -26.703 Base-Backbone interact. energy: -0.993 local terms energy: -32.172791 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.275 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -4.642 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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -54.837456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.837456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.705752 (E_RNA) where: Base-Base interactions energy: -29.232 where: short stacking energy: -19.971 Base-Backbone interact. energy: -0.036 local terms energy: -27.437667 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -5.061 flat angles P-C4'-P energy: -2.571 tors. eta vs tors. theta energy: -2.990 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -83.638599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.638599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.788651 (E_RNA) where: Base-Base interactions energy: -59.582 where: short stacking energy: -21.416 Base-Backbone interact. energy: -0.156 local terms energy: -24.050749 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -2.048 flat angles C4'-P-C4' energy: -7.771 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -108.489334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.489334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.489334 (E_RNA) where: Base-Base interactions energy: -74.039 where: short stacking energy: -31.332 Base-Backbone interact. energy: -0.756 local terms energy: -33.694088 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -109.596987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.596987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.596987 (E_RNA) where: Base-Base interactions energy: -71.919 where: short stacking energy: -28.962 Base-Backbone interact. energy: -1.905 local terms energy: -35.772102 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -105.686543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.686543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.873567 (E_RNA) where: Base-Base interactions energy: -73.127 where: short stacking energy: -29.130 Base-Backbone interact. energy: -0.408 local terms energy: -32.337922 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -7.469 flat angles C4'-P-C4' energy: -4.019 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -8.159 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: 90 Temperature: 1.050000 Total energy: -103.621528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.621528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.621528 (E_RNA) where: Base-Base interactions energy: -67.121 where: short stacking energy: -29.634 Base-Backbone interact. energy: -0.678 local terms energy: -35.822537 where: bonds (distance) C4'-P energy: -6.205 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -98.173117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.173117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.222853 (E_RNA) where: Base-Base interactions energy: -67.184 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.549 local terms energy: -30.490147 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -5.966 flat angles C4'-P-C4' energy: -5.905 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -8.280 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -96.711192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.711192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.736863 (E_RNA) where: Base-Base interactions energy: -64.804 where: short stacking energy: -25.631 Base-Backbone interact. energy: 0.412 local terms energy: -32.345190 where: bonds (distance) C4'-P energy: -5.999 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -95.462265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.462265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.462265 (E_RNA) where: Base-Base interactions energy: -64.935 where: short stacking energy: -22.943 Base-Backbone interact. energy: 0.154 local terms energy: -30.680545 where: bonds (distance) C4'-P energy: -5.484 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -94.894334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.894334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.943400 (E_RNA) where: Base-Base interactions energy: -64.134 where: short stacking energy: -29.074 Base-Backbone interact. energy: -0.240 local terms energy: -30.569805 where: bonds (distance) C4'-P energy: -4.774 bonds (distance) P-C4' energy: -6.992 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -6.017 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: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -88.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388845 (E_RNA) where: Base-Base interactions energy: -59.972 where: short stacking energy: -25.252 Base-Backbone interact. energy: -0.000 local terms energy: -28.417208 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.090 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -53.228618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -53.228618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.849240 (E_RNA) where: Base-Base interactions energy: -28.677 where: short stacking energy: -17.326 Base-Backbone interact. energy: -0.011 local terms energy: -27.161167 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -2.934 flat angles P-C4'-P energy: -2.779 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -107.625309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.625309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.637654 (E_RNA) where: Base-Base interactions energy: -73.337 where: short stacking energy: -30.712 Base-Backbone interact. energy: -2.032 local terms energy: -32.268125 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -5.906 flat angles C4'-P-C4' energy: -6.202 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -105.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.235976 (E_RNA) where: Base-Base interactions energy: -73.079 where: short stacking energy: -28.174 Base-Backbone interact. energy: -0.042 local terms energy: -32.115715 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -6.885 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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -105.995479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.995479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.028500 (E_RNA) where: Base-Base interactions energy: -69.403 where: short stacking energy: -28.992 Base-Backbone interact. energy: -1.127 local terms energy: -35.498432 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -7.311 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: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -106.458353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.459729 (E_RNA) where: Base-Base interactions energy: -67.664 where: short stacking energy: -27.458 Base-Backbone interact. energy: -1.197 local terms energy: -37.598894 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.607 flat angles C4'-P-C4' energy: -5.938 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -104.133714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.133714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.249050 (E_RNA) where: Base-Base interactions energy: -69.601 where: short stacking energy: -24.613 Base-Backbone interact. energy: -0.680 local terms energy: -33.967911 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -4.238 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -100.848190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.848190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.879244 (E_RNA) where: Base-Base interactions energy: -64.489 where: short stacking energy: -24.683 Base-Backbone interact. energy: 0.547 local terms energy: -36.937338 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -94.364532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.364532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.525963 (E_RNA) where: Base-Base interactions energy: -64.274 where: short stacking energy: -21.589 Base-Backbone interact. energy: -0.267 local terms energy: -29.985620 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -5.812 flat angles C4'-P-C4' energy: -7.622 flat angles P-C4'-P energy: -2.667 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -95.672952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.672952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.688826 (E_RNA) where: Base-Base interactions energy: -62.953 where: short stacking energy: -22.704 Base-Backbone interact. energy: -0.364 local terms energy: -32.371781 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.516 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -95.357532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.357532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.357532 (E_RNA) where: Base-Base interactions energy: -63.773 where: short stacking energy: -25.245 Base-Backbone interact. energy: -0.607 local terms energy: -30.977375 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -3.009 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -93.324728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.324728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.345841 (E_RNA) where: Base-Base interactions energy: -64.940 where: short stacking energy: -22.358 Base-Backbone interact. energy: 0.090 local terms energy: -28.495775 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -2.230 tors. eta vs tors. theta energy: -5.910 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -107.841575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.878851 (E_RNA) where: Base-Base interactions energy: -69.595 where: short stacking energy: -28.379 Base-Backbone interact. energy: -1.473 local terms energy: -36.810490 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -6.293 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -106.367270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.367270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.368497 (E_RNA) where: Base-Base interactions energy: -68.194 where: short stacking energy: -26.751 Base-Backbone interact. energy: -1.073 local terms energy: -37.101653 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -105.259926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.259926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.259926 (E_RNA) where: Base-Base interactions energy: -70.078 where: short stacking energy: -28.670 Base-Backbone interact. energy: -1.122 local terms energy: -34.059314 where: bonds (distance) C4'-P energy: -6.399 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -5.182 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -101.651003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.651003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.687743 (E_RNA) where: Base-Base interactions energy: -71.177 where: short stacking energy: -23.997 Base-Backbone interact. energy: -0.001 local terms energy: -30.509732 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -6.137 flat angles C4'-P-C4' energy: -4.951 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -104.519074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.519074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.522130 (E_RNA) where: Base-Base interactions energy: -66.355 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.948 local terms energy: -37.218491 where: bonds (distance) C4'-P energy: -6.077 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -101.124953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.124953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.124953 (E_RNA) where: Base-Base interactions energy: -70.116 where: short stacking energy: -25.973 Base-Backbone interact. energy: -0.706 local terms energy: -30.303126 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -5.934 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -100.688264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.688264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.770062 (E_RNA) where: Base-Base interactions energy: -67.117 where: short stacking energy: -27.386 Base-Backbone interact. energy: -0.758 local terms energy: -32.895510 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -5.889 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -95.278802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.278802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.392991 (E_RNA) where: Base-Base interactions energy: -65.231 where: short stacking energy: -27.143 Base-Backbone interact. energy: -0.025 local terms energy: -30.137704 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -1.541 tors. eta vs tors. theta energy: -6.972 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -90.316083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.316083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.351395 (E_RNA) where: Base-Base interactions energy: -58.824 where: short stacking energy: -22.821 Base-Backbone interact. energy: -0.201 local terms energy: -31.326825 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -6.710 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -3.122 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -97.363069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.363069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.379372 (E_RNA) where: Base-Base interactions energy: -66.307 where: short stacking energy: -27.237 Base-Backbone interact. energy: -0.345 local terms energy: -30.726676 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -5.180 flat angles C4'-P-C4' energy: -5.812 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -105.261265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.261265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.278463 (E_RNA) where: Base-Base interactions energy: -70.864 where: short stacking energy: -28.022 Base-Backbone interact. energy: -0.227 local terms energy: -34.187748 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -4.873 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -6.815 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -106.594190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.594190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.606516 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.825 local terms energy: -33.929567 where: bonds (distance) C4'-P energy: -7.398 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -106.712676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.712676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.712676 (E_RNA) where: Base-Base interactions energy: -76.014 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.472 local terms energy: -30.227216 where: bonds (distance) C4'-P energy: -7.196 bonds (distance) P-C4' energy: -5.389 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -102.940555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.940555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.002206 (E_RNA) where: Base-Base interactions energy: -64.271 where: short stacking energy: -23.082 Base-Backbone interact. energy: -0.697 local terms energy: -38.034745 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -105.774130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.774130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.809335 (E_RNA) where: Base-Base interactions energy: -68.692 where: short stacking energy: -29.097 Base-Backbone interact. energy: -1.149 local terms energy: -35.968929 where: bonds (distance) C4'-P energy: -6.755 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -95.407199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.407199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.407199 (E_RNA) where: Base-Base interactions energy: -63.253 where: short stacking energy: -24.223 Base-Backbone interact. energy: -0.045 local terms energy: -32.109917 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -6.473 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -97.595492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.595492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.645371 (E_RNA) where: Base-Base interactions energy: -67.354 where: short stacking energy: -27.882 Base-Backbone interact. energy: -0.289 local terms energy: -30.002391 where: bonds (distance) C4'-P energy: -5.746 bonds (distance) P-C4' energy: -6.801 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -2.197 tors. eta vs tors. theta energy: -7.578 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -95.143061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.143061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.190491 (E_RNA) where: Base-Base interactions energy: -62.663 where: short stacking energy: -22.183 Base-Backbone interact. energy: -0.100 local terms energy: -32.427207 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -7.561 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -92.516926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.516926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.663073 (E_RNA) where: Base-Base interactions energy: -61.077 where: short stacking energy: -26.652 Base-Backbone interact. energy: -0.148 local terms energy: -31.438347 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -4.911 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -6.176 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -93.147557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.147557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.166469 (E_RNA) where: Base-Base interactions energy: -62.629 where: short stacking energy: -21.010 Base-Backbone interact. energy: -0.935 local terms energy: -29.602555 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -107.666602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.666602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.666602 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -27.875 Base-Backbone interact. energy: -0.611 local terms energy: -36.910780 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -105.963632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.963632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.963632 (E_RNA) where: Base-Base interactions energy: -68.951 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.014 local terms energy: -36.998541 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.553 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -105.306430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.306430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.306430 (E_RNA) where: Base-Base interactions energy: -67.974 where: short stacking energy: -28.036 Base-Backbone interact. energy: -1.480 local terms energy: -35.852974 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: -7.585 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -106.910051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.910051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.949001 (E_RNA) where: Base-Base interactions energy: -71.155 where: short stacking energy: -30.262 Base-Backbone interact. energy: -1.159 local terms energy: -34.634804 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -4.074 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -101.925185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.925185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.953235 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.235 local terms energy: -36.405832 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -5.904 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -97.098333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.098333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.227961 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -28.586 Base-Backbone interact. energy: -0.349 local terms energy: -32.735988 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -6.846 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -93.311600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.311600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.503790 (E_RNA) where: Base-Base interactions energy: -61.576 where: short stacking energy: -21.765 Base-Backbone interact. energy: -1.432 local terms energy: -30.495819 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -4.685 flat angles C4'-P-C4' energy: -7.125 flat angles P-C4'-P energy: -5.007 tors. eta vs tors. theta energy: -5.717 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -98.390919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.390919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.390919 (E_RNA) where: Base-Base interactions energy: -66.912 where: short stacking energy: -24.313 Base-Backbone interact. energy: -0.032 local terms energy: -31.446596 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -96.260634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.260634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.333482 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.000 local terms energy: -31.423906 where: bonds (distance) C4'-P energy: -7.298 bonds (distance) P-C4' energy: -6.945 flat angles C4'-P-C4' energy: -5.761 flat angles P-C4'-P energy: -4.896 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -93.112483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.112483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.125924 (E_RNA) where: Base-Base interactions energy: -71.446 where: short stacking energy: -27.781 Base-Backbone interact. energy: 0.152 local terms energy: -21.832078 where: bonds (distance) C4'-P energy: -3.389 bonds (distance) P-C4' energy: -3.910 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -1.344 tors. eta vs tors. theta energy: -7.258 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: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -108.468230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.468230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.468230 (E_RNA) where: Base-Base interactions energy: -67.626 where: short stacking energy: -26.185 Base-Backbone interact. energy: -1.054 local terms energy: -39.788471 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -108.500033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.500033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.500033 (E_RNA) where: Base-Base interactions energy: -72.703 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.553 local terms energy: -35.244252 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -104.424956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.424956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.486500 (E_RNA) where: Base-Base interactions energy: -66.113 where: short stacking energy: -27.055 Base-Backbone interact. energy: -1.715 local terms energy: -36.658443 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -3.665 tors. eta vs tors. theta energy: -6.550 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: 95 Temperature: 1.050000 Total energy: -103.490122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.490122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.548758 (E_RNA) where: Base-Base interactions energy: -72.164 where: short stacking energy: -27.154 Base-Backbone interact. energy: -0.014 local terms energy: -31.370480 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -5.193 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -103.851433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.851433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.871905 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.000 local terms energy: -36.510870 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -10.378 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -103.988896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.988896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.043194 (E_RNA) where: Base-Base interactions energy: -69.278 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.986 local terms energy: -33.779636 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -98.506743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.506743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.506743 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -30.698 Base-Backbone interact. energy: -0.209 local terms energy: -26.407987 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -6.498 flat angles C4'-P-C4' energy: -4.814 flat angles P-C4'-P energy: -1.906 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -91.110175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.110175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.154401 (E_RNA) where: Base-Base interactions energy: -59.814 where: short stacking energy: -20.922 Base-Backbone interact. energy: -0.020 local terms energy: -31.320625 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -8.045 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -5.599 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -97.532603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.532603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.706234 (E_RNA) where: Base-Base interactions energy: -68.401 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.581 local terms energy: -28.723660 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -5.327 flat angles P-C4'-P energy: -2.239 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -75.300977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.300977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.104255 (E_RNA) where: Base-Base interactions energy: -45.141 where: short stacking energy: -20.315 Base-Backbone interact. energy: -0.022 local terms energy: -32.941922 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -5.828 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -108.189330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.189330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.244661 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -31.072 Base-Backbone interact. energy: -0.119 local terms energy: -35.662621 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -5.947 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -107.506616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.506616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.506616 (E_RNA) where: Base-Base interactions energy: -73.427 where: short stacking energy: -30.569 Base-Backbone interact. energy: -1.003 local terms energy: -33.076622 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -105.606624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.606624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.674312 (E_RNA) where: Base-Base interactions energy: -69.337 where: short stacking energy: -28.433 Base-Backbone interact. energy: -0.504 local terms energy: -35.832799 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -105.404796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.404796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.404796 (E_RNA) where: Base-Base interactions energy: -72.877 where: short stacking energy: -28.948 Base-Backbone interact. energy: -0.264 local terms energy: -32.263479 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -6.793 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -102.556248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.556248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.558385 (E_RNA) where: Base-Base interactions energy: -66.367 where: short stacking energy: -27.279 Base-Backbone interact. energy: -1.183 local terms energy: -35.008197 where: bonds (distance) C4'-P energy: -5.696 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -100.388543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.388543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.388543 (E_RNA) where: Base-Base interactions energy: -70.821 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.004 local terms energy: -29.564007 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -6.404 flat angles C4'-P-C4' energy: -6.440 flat angles P-C4'-P energy: -2.616 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -94.399552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.399552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.551610 (E_RNA) where: Base-Base interactions energy: -64.540 where: short stacking energy: -24.123 Base-Backbone interact. energy: -0.093 local terms energy: -29.918523 where: bonds (distance) C4'-P energy: -4.674 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.665 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -84.633560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.633560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.805159 (E_RNA) where: Base-Base interactions energy: -55.999 where: short stacking energy: -18.694 Base-Backbone interact. energy: -0.020 local terms energy: -28.785446 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.280 flat angles C4'-P-C4' energy: -6.326 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -95.649389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.649389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.649389 (E_RNA) where: Base-Base interactions energy: -66.440 where: short stacking energy: -27.207 Base-Backbone interact. energy: -0.645 local terms energy: -28.564852 where: bonds (distance) C4'-P energy: -2.553 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -97.542336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.542336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.599069 (E_RNA) where: Base-Base interactions energy: -69.080 where: short stacking energy: -27.580 Base-Backbone interact. energy: -0.306 local terms energy: -28.213131 where: bonds (distance) C4'-P energy: -2.155 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -7.050 flat angles P-C4'-P energy: -3.570 tors. eta vs tors. theta energy: -6.633 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -109.390688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.390688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.390688 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -28.822 Base-Backbone interact. energy: -1.670 local terms energy: -37.656899 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -104.851211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.851211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.875884 (E_RNA) where: Base-Base interactions energy: -68.402 where: short stacking energy: -29.313 Base-Backbone interact. energy: -0.056 local terms energy: -36.417354 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -103.662891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.728114 (E_RNA) where: Base-Base interactions energy: -69.382 where: short stacking energy: -27.622 Base-Backbone interact. energy: -0.039 local terms energy: -34.306370 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -102.135445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.135445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.135445 (E_RNA) where: Base-Base interactions energy: -67.120 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.475 local terms energy: -34.539894 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -3.037 tors. eta vs tors. theta energy: -7.735 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: 97 Temperature: 1.100000 Total energy: -103.438338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.438338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.456927 (E_RNA) where: Base-Base interactions energy: -64.628 where: short stacking energy: -26.743 Base-Backbone interact. energy: -0.931 local terms energy: -37.898137 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -5.056 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -100.018569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.018569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.201413 (E_RNA) where: Base-Base interactions energy: -63.381 where: short stacking energy: -22.239 Base-Backbone interact. energy: -0.010 local terms energy: -36.810750 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.443 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -97.457696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.457696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.474743 (E_RNA) where: Base-Base interactions energy: -66.576 where: short stacking energy: -25.440 Base-Backbone interact. energy: -0.632 local terms energy: -30.266628 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -5.203 flat angles C4'-P-C4' energy: -4.785 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -6.111 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -92.642921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.642921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.721746 (E_RNA) where: Base-Base interactions energy: -57.266 where: short stacking energy: -21.444 Base-Backbone interact. energy: 0.021 local terms energy: -35.476758 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.260 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -87.046085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.046085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.049716 (E_RNA) where: Base-Base interactions energy: -57.136 where: short stacking energy: -25.062 Base-Backbone interact. energy: 0.090 local terms energy: -30.003768 where: bonds (distance) C4'-P energy: -5.506 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -3.931 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -91.254233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.254233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.254233 (E_RNA) where: Base-Base interactions energy: -61.000 where: short stacking energy: -22.448 Base-Backbone interact. energy: -1.490 local terms energy: -28.764355 where: bonds (distance) C4'-P energy: -2.554 bonds (distance) P-C4' energy: -6.058 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -109.465626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.465626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.497633 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -30.430 Base-Backbone interact. energy: -0.012 local terms energy: -37.357427 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.426 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -104.181950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.181950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.229075 (E_RNA) where: Base-Base interactions energy: -66.220 where: short stacking energy: -28.278 Base-Backbone interact. energy: -0.650 local terms energy: -37.358918 where: bonds (distance) C4'-P energy: -6.785 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -6.806 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -107.443612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.443612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.461299 (E_RNA) where: Base-Base interactions energy: -71.141 where: short stacking energy: -29.606 Base-Backbone interact. energy: -1.140 local terms energy: -35.179955 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -99.964255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.964255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.070461 (E_RNA) where: Base-Base interactions energy: -66.129 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.410 local terms energy: -33.530600 where: bonds (distance) C4'-P energy: -5.519 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -4.184 tors. eta vs tors. theta energy: -7.687 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -100.699810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.699810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.770768 (E_RNA) where: Base-Base interactions energy: -65.499 where: short stacking energy: -29.094 Base-Backbone interact. energy: -0.491 local terms energy: -34.781397 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -5.917 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -5.457 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -99.801832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.916920 (E_RNA) where: Base-Base interactions energy: -69.996 where: short stacking energy: -30.564 Base-Backbone interact. energy: -0.991 local terms energy: -28.929802 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -4.226 flat angles C4'-P-C4' energy: -4.281 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -7.137 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: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -97.743978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.743978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.743978 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -28.214 Base-Backbone interact. energy: -0.004 local terms energy: -34.857724 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -93.226522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.270487 (E_RNA) where: Base-Base interactions energy: -63.696 where: short stacking energy: -24.354 Base-Backbone interact. energy: -0.073 local terms energy: -29.502252 where: bonds (distance) C4'-P energy: -5.030 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -3.491 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -96.765552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.765552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.823845 (E_RNA) where: Base-Base interactions energy: -63.618 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.013 local terms energy: -33.193109 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -7.339 flat angles C4'-P-C4' energy: -7.058 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -7.994 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: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -88.896439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.896439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.051535 (E_RNA) where: Base-Base interactions energy: -59.867 where: short stacking energy: -24.966 Base-Backbone interact. energy: -0.000 local terms energy: -29.184111 where: bonds (distance) C4'-P energy: -6.477 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -7.614 flat angles P-C4'-P energy: 1.071 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -108.015650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.015650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100039 (E_RNA) where: Base-Base interactions energy: -72.612 where: short stacking energy: -28.440 Base-Backbone interact. energy: -1.139 local terms energy: -34.348634 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -106.141376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.141376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173748 (E_RNA) where: Base-Base interactions energy: -68.214 where: short stacking energy: -25.835 Base-Backbone interact. energy: 1.521 local terms energy: -39.481036 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -101.744784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.744784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.801729 (E_RNA) where: Base-Base interactions energy: -68.110 where: short stacking energy: -27.364 Base-Backbone interact. energy: -0.042 local terms energy: -33.649568 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -103.369813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.369813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.418004 (E_RNA) where: Base-Base interactions energy: -66.663 where: short stacking energy: -27.849 Base-Backbone interact. energy: -0.012 local terms energy: -36.743235 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -8.281 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -99.829861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.829861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.857544 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -32.764 Base-Backbone interact. energy: -0.007 local terms energy: -36.063772 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.124 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -105.314597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.314597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.320337 (E_RNA) where: Base-Base interactions energy: -68.863 where: short stacking energy: -27.563 Base-Backbone interact. energy: -1.160 local terms energy: -35.297991 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -6.688 flat angles C4'-P-C4' energy: -7.622 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -99.022467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.022467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.087457 (E_RNA) where: Base-Base interactions energy: -61.621 where: short stacking energy: -26.065 Base-Backbone interact. energy: -0.615 local terms energy: -36.851365 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -97.077669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.077669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.084366 (E_RNA) where: Base-Base interactions energy: -64.417 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.259 local terms energy: -32.409068 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -5.661 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -94.568670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.568670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.672586 (E_RNA) where: Base-Base interactions energy: -61.911 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.308 local terms energy: -32.454099 where: bonds (distance) C4'-P energy: -4.628 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -5.841 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -83.232832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.232832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.232832 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.168 local terms energy: -29.279627 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -6.222 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -107.929361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.929361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.929361 (E_RNA) where: Base-Base interactions energy: -75.135 where: short stacking energy: -32.562 Base-Backbone interact. energy: -0.625 local terms energy: -32.169288 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -6.724 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -108.355753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.355753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.361257 (E_RNA) where: Base-Base interactions energy: -73.912 where: short stacking energy: -30.104 Base-Backbone interact. energy: -0.907 local terms energy: -33.542685 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -6.238 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -105.602569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.602569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.602569 (E_RNA) where: Base-Base interactions energy: -67.842 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.129 local terms energy: -37.631688 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -99.980999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.980999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.214685 (E_RNA) where: Base-Base interactions energy: -68.626 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.782 local terms energy: -30.806409 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -2.849 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -100.361948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.361948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.404821 (E_RNA) where: Base-Base interactions energy: -72.310 where: short stacking energy: -31.093 Base-Backbone interact. energy: -1.255 local terms energy: -26.840193 where: bonds (distance) C4'-P energy: -4.561 bonds (distance) P-C4' energy: -5.989 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -99.843982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.843982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.856675 (E_RNA) where: Base-Base interactions energy: -66.498 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.110 local terms energy: -33.248403 where: bonds (distance) C4'-P energy: -4.231 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -8.258 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -95.560952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.560952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.577775 (E_RNA) where: Base-Base interactions energy: -68.883 where: short stacking energy: -29.621 Base-Backbone interact. energy: -0.018 local terms energy: -26.676326 where: bonds (distance) C4'-P energy: -2.538 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -3.225 tors. eta vs tors. theta energy: -6.841 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -92.534435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.534435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.610997 (E_RNA) where: Base-Base interactions energy: -60.151 where: short stacking energy: -20.711 Base-Backbone interact. energy: 0.007 local terms energy: -32.467026 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -6.452 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -94.021045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.021045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.021045 (E_RNA) where: Base-Base interactions energy: -64.495 where: short stacking energy: -22.219 Base-Backbone interact. energy: -0.559 local terms energy: -28.966529 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -4.563 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -90.324602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.324602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.419992 (E_RNA) where: Base-Base interactions energy: -55.657 where: short stacking energy: -23.557 Base-Backbone interact. energy: -0.531 local terms energy: -34.232371 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -6.053 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: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -112.620018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.620018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.620018 (E_RNA) where: Base-Base interactions energy: -73.835 where: short stacking energy: -30.654 Base-Backbone interact. energy: 0.674 local terms energy: -39.458888 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -105.844263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.844263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.844263 (E_RNA) where: Base-Base interactions energy: -69.096 where: short stacking energy: -29.908 Base-Backbone interact. energy: -0.121 local terms energy: -36.627235 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -7.025 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -105.193437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.193437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.213903 (E_RNA) where: Base-Base interactions energy: -69.245 where: short stacking energy: -29.924 Base-Backbone interact. energy: -0.513 local terms energy: -35.455830 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -98.740155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.740155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.038414 (E_RNA) where: Base-Base interactions energy: -65.410 where: short stacking energy: -24.926 Base-Backbone interact. energy: -0.004 local terms energy: -33.624125 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -6.526 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: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -100.556944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.556944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.556944 (E_RNA) where: Base-Base interactions energy: -73.041 where: short stacking energy: -30.698 Base-Backbone interact. energy: -0.061 local terms energy: -27.455187 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -2.615 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -6.887 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -99.161855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.161855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.447180 (E_RNA) where: Base-Base interactions energy: -63.697 where: short stacking energy: -27.056 Base-Backbone interact. energy: -0.121 local terms energy: -35.629861 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -95.818010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.818010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.012190 (E_RNA) where: Base-Base interactions energy: -65.613 where: short stacking energy: -25.355 Base-Backbone interact. energy: -0.906 local terms energy: -29.493210 where: bonds (distance) C4'-P energy: -5.041 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -5.056 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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -94.514113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.514113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.592062 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -30.282 Base-Backbone interact. energy: 0.243 local terms energy: -28.521547 where: bonds (distance) C4'-P energy: -3.924 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -95.997782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.997782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.997782 (E_RNA) where: Base-Base interactions energy: -68.193 where: short stacking energy: -27.444 Base-Backbone interact. energy: -0.758 local terms energy: -27.047211 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -0.745 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -3.962 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -83.856952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.856952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.875530 (E_RNA) where: Base-Base interactions energy: -62.722 where: short stacking energy: -23.055 Base-Backbone interact. energy: -0.031 local terms energy: -21.123238 where: bonds (distance) C4'-P energy: -2.429 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -4.489 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1226618 moves confirmed later: 1360888 all moves confirmed: 2587506 percent of confirmed moves: 1.617191 current total energy: -91.023812 recalc. total energy: -91.023812 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1296718 moves confirmed later: 1449360 all moves confirmed: 2746078 percent of confirmed moves: 1.716299 current total energy: -91.846695 recalc. total energy: -91.846695 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1286168 moves confirmed later: 1438060 all moves confirmed: 2724228 percent of confirmed moves: 1.702643 current total energy: -80.906251 recalc. total energy: -80.906251 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1308827 moves confirmed later: 1464997 all moves confirmed: 2773824 percent of confirmed moves: 1.733640 current total energy: -80.596460 recalc. total energy: -80.596460 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1247433 moves confirmed later: 1385770 all moves confirmed: 2633203 percent of confirmed moves: 1.645752 current total energy: -91.401112 recalc. total energy: -91.401112 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1418942 moves confirmed later: 1591989 all moves confirmed: 3010931 percent of confirmed moves: 1.881832 current total energy: -75.106351 recalc. total energy: -75.106351 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1398292 moves confirmed later: 1575168 all moves confirmed: 2973460 percent of confirmed moves: 1.858413 current total energy: -58.990501 recalc. total energy: -58.990501 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1359091 moves confirmed later: 1531038 all moves confirmed: 2890129 percent of confirmed moves: 1.806331 current total energy: -66.852617 recalc. total energy: -66.852617 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1390042 moves confirmed later: 1567169 all moves confirmed: 2957211 percent of confirmed moves: 1.848257 current total energy: -9.172971 recalc. total energy: -9.172971 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1341189 moves confirmed later: 1505861 all moves confirmed: 2847050 percent of confirmed moves: 1.779406 current total energy: -83.568381 recalc. total energy: -83.568381 out arg RESULTS//1/Tetraloop_10_steps-d22b40ab_01 Time of doing 1600000 iterations: 156.156 seconds